PubChemLite - Momordenol (C29H46O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1C(=O)C=C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

InChI

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3

InChIKey

MEWYFWRPPPAWSI-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,17-decahydrocyclopenta[a]phenanthren-16-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.35708	213.2
[M+Na]+	449.33902	215.0
[M-H]-	425.34252	214.9
[M+NH4]+	444.38362	231.1
[M+K]+	465.31296	208.8
[M+H-H2O]+	409.34706	206.9
[M+HCOO]-	471.34800	217.4
[M+CH3COO]-	485.36365	234.3
[M+Na-2H]-	447.32447	205.9
[M]+	426.34925	208.7
[M]-	426.35035	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

213.2

[M+Na]+

449.33902

215.0

[M-H]-

425.34252

214.9

[M+NH4]+

444.38362

231.1

[M+K]+

465.31296

208.8

[M+H-H2O]+

409.34706

206.9

[M+HCOO]-

471.34800

217.4

[M+CH3COO]-

485.36365

234.3

[M+Na-2H]-

447.32447

205.9

[M]+

426.34925

208.7

[M]-

426.35035

208.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Momordenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe