| SpectraBase Compound ID | J4COedp1Rzt |
|---|---|
| InChI | InChI=1S/C34H32N6O8.Fe/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40(47)48)20(4)28(37-30)15-29-23(9-11-39(45)46)19(3)26(35-29)13-25(17)36-31;/h9-16H,5-8H2,1-4H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b11-9+,12-10+,25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-; |
| InChIKey | MAUJZJGHXREHSD-NJHVFAQUSA-L |
| Mol Weight | 706.5 g/mol |
| Molecular Formula | C34H30FeN6O8 |
| Exact Mass | 706.147448 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8EeCq4ztCAJ |
|---|---|
| Name | 7,12-bis(2'-Nitrovinyl)-modified HEME |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H30FeN6O8 |
| InChI | InChI=1S/C34H32N6O8.Fe/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40(47)48)20(4)28(37-30)15-29-23(9-11-39(45)46)19(3)26(35-29)13-25(17)36-31;/h9-16H,5-8H2,1-4H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b11-9+,12-10+,25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-; |
| InChIKey | MAUJZJGHXREHSD-NJHVFAQUSA-L |
| Molecular Weight | 706.493 g/mol |
| SMILES | OC(CCc1c(c2[n]3c1cc1c(CCC(=O)O)c(c(cc4[n](c(cc5nc(c2)c(c5C)\C=C\N(=O)=O)c(c4C)\C=C\N(=O)=O)[Fe]3)n1)C)C)=O |
| SPLASH | splash10-0a4i-0000000900-50711ed881a0da80f648 |
| Source of Spectrum | C-129-1666-15 |
| Wiley ID | 1701919 |