(3beta,5alpha,7alpha)-14-methylcholesta-9(11),24-diene-3,7-diol (C28H46O2)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2C(CC4C3(CCC(C4)O)C)O)C)C

InChI

InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3

InChIKey

GVYKPOLJSCOPHA-UHFFFAOYSA-N

Compound name

10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-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]+	415.357076	209.5
[M+Na]+	437.339018	212.2
[M-H]-	413.342524	210.0
[M+NH4]+	432.383623	229.4
[M+K]+	453.312958	205.0
[M+H-H2O]+	397.347060	203.9
[M+HCOO]-	459.348001	212.2
[M+CH3COO]-	473.363651	227.7
[M+Na-2H]-	435.324466	203.9
[M]+	414.34925142	202.7
[M]-	414.35034858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.357076

209.5

[M+Na]+

437.339018

212.2

[M-H]-

413.342524

210.0

[M+NH4]+

432.383623

229.4

[M+K]+

453.312958

205.0

[M+H-H2O]+

397.347060

203.9

[M+HCOO]-

459.348001

212.2

[M+CH3COO]-

473.363651

227.7

[M+Na-2H]-

435.324466

203.9

[M]+

414.34925142

202.7

[M]-

414.35034858

202.7

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

(3beta,5alpha,7alpha)-14-methylcholesta-9(11),24-diene-3,7-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe