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Methyl ester of cholic acid dinitrate
SpectraBase Compound ID 25cItWvL2y
InChI InChI=1S/C25H40N2O9/c1-14(5-8-22(29)34-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(35-26(30)31)11-15(24)12-20(23)36-27(32)33/h14-21,23,28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey QWFFLIKPKOBTEB-SRNOMOOLSA-N
Mol Weight 512.6 g/mol
Molecular Formula C25H40N2O9
Exact Mass 512.273381 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HQ9KEqUUYpH
Name Methyl ester of cholic acid dinitrate
CAS Registry Number 14942-96-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H40N2O9
InChI InChI=1S/C25H40N2O9/c1-14(5-8-22(29)34-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(35-26(30)31)11-15(24)12-20(23)36-27(32)33/h14-21,23,28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey QWFFLIKPKOBTEB-SRNOMOOLSA-N
Molecular Weight 512.600 g/mol
SMILES O[C@@]1([C@]2([C@]([C@@]3([C@](ON(=O)=O)(C[C@]4([C@@]([C@]3(C1)[H])(CC[C@@](ON(=O)=O)(C4)[H])C)[H])[H])[H])(CC[C@@]2([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H]
SPLASH splash10-0gbi-0079100000-f199f65632b3d957c485
Source of Spectrum J-44-4574-1
Synonyms Methyl (3alpha,5beta,7alpha,12alpha)-12-hydroxy-3,7-bis(nitrooxy)cholan-24-oate
Wiley ID 1400774