PubChemLite - (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]+	415.35708	209.5
[M+Na]+	437.33902	212.2
[M-H]-	413.34252	210.0
[M+NH4]+	432.38362	229.4
[M+K]+	453.31296	205.0
[M+H-H2O]+	397.34706	203.9
[M+HCOO]-	459.34800	212.2
[M+CH3COO]-	473.36365	227.7
[M+Na-2H]-	435.32447	203.9
[M]+	414.34925	202.7
[M]-	414.35035	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.35708

209.5

[M+Na]+

437.33902

212.2

[M-H]-

413.34252

210.0

[M+NH4]+

432.38362

229.4

[M+K]+

453.31296

205.0

[M+H-H2O]+

397.34706

203.9

[M+HCOO]-

459.34800

212.2

[M+CH3COO]-

473.36365

227.7

[M+Na-2H]-

435.32447

203.9

[M]+

414.34925

202.7

[M]-

414.35035

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