| SpectraBase Compound ID | AbthHv71CUk |
|---|---|
| InChI | InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)25-13-26-18(3)22(7-9-33(40)41)31(36-26)16-32-23(8-10-34(42)43)19(4)28(38-32)15-30-24(11-12-39(44)45)20(5)27(37-30)14-29(21)35-25;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
| InChIKey | OHIAFKWUZUWGKJ-LEUDEKCGSA-L |
| Mol Weight | 661.5 g/mol |
| Molecular Formula | C34H31FeN5O6 |
| Exact Mass | 661.16237 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ao5ZEGpCijI |
|---|---|
| Name | 7-(2'-Nitrovinyl)-modified HEME |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H31FeN5O6 |
| InChI | InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)25-13-26-18(3)22(7-9-33(40)41)31(36-26)16-32-23(8-10-34(42)43)19(4)28(38-32)15-30-24(11-12-39(44)45)20(5)27(37-30)14-29(21)35-25;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
| InChIKey | OHIAFKWUZUWGKJ-LEUDEKCGSA-L |
| Molecular Weight | 661.496 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)[Fe]3)n1)C)C)=O |
| SPLASH | splash10-03di-0000009000-995e95b7d19479d5c797 |
| Source of Spectrum | C-129-1666-6 |
| Wiley ID | 1701920 |