PubChemLite - 25-methyl-24-methylenecholesterol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC(CCC(=C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

InChI

InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3

InChIKey

QXDHYSHOINNEAZ-UHFFFAOYSA-N

Compound name

17-(6,6-dimethyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	413.37778	211.8
[M+Na]+	435.35972	212.7
[M-H]-	411.36322	213.0
[M+NH4]+	430.40432	230.3
[M+K]+	451.33366	205.9
[M+H-H2O]+	395.36776	205.9
[M+HCOO]-	457.36870	214.0
[M+CH3COO]-	471.38435	230.3
[M+Na-2H]-	433.34517	206.2
[M]+	412.36995	204.2
[M]-	412.37105	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

211.8

[M+Na]+

435.35972

212.7

[M-H]-

411.36322

213.0

[M+NH4]+

430.40432

230.3

[M+K]+

451.33366

205.9

[M+H-H2O]+

395.36776

205.9

[M+HCOO]-

457.36870

214.0

[M+CH3COO]-

471.38435

230.3

[M+Na-2H]-

433.34517

206.2

[M]+

412.36995

204.2

[M]-

412.37105

204.2

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

25-methyl-24-methylenecholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe