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	217.1
[M+Na]+	455.38595	216.7
[M-H]-	431.38945	216.3
[M+NH4]+	450.43055	235.7
[M+K]+	471.35989	210.6
[M+H-H2O]+	415.39399	211.4
[M+HCOO]-	477.39493	216.6
[M+CH3COO]-	491.41058	231.9
[M+Na-2H]-	453.37140	209.2
[M]+	432.39618	208.8
[M]-	432.39728	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.40401

217.1

[M+Na]+

455.38595

216.7

[M-H]-

431.38945

216.3

[M+NH4]+

450.43055

235.7

[M+K]+

471.35989

210.6

[M+H-H2O]+

415.39399

211.4

[M+HCOO]-

477.39493

216.6

[M+CH3COO]-

491.41058

231.9

[M+Na-2H]-

453.37140

209.2

[M]+

432.39618

208.8

[M]-

432.39728

208.8

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