PubChemLite - Stigmastanediol (C29H52O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CCC4(C3(CCC(C4)O)C)O)C)C(C)C

InChI

InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3

InChIKey

MJZYBROJFJAPOE-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

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]+	433.40401	214.9
[M+Na]+	455.38595	219.3
[M+NH4]+	450.43055	226.8
[M+K]+	471.35989	209.0
[M-H]-	431.38945	215.8
[M+Na-2H]-	453.37140	214.1
[M]+	432.39618	215.9
[M]-	432.39728	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.40401

214.9

[M+Na]+

455.38595

219.3

[M+NH4]+

450.43055

226.8

[M+K]+

471.35989

209.0

[M-H]-

431.38945

215.8

[M+Na-2H]-

453.37140

214.1

[M]+

432.39618

215.9

[M]-

432.39728

215.9

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

Stigmastanediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe