PubChemLite - 4-methylcholesterol (C28H48O)

Structural Information

Molecular Formula

SMILES

CC1[C@H](CC[C@]2(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

InChI

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-22,24-26,29H,7-10,12-17H2,1-6H3/t19-,20?,21+,22-,24+,25+,26+,27-,28+/m1/s1

InChIKey

PZELUKPNJYWGOY-SGVIZOHCSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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]+	401.37778	208.8
[M+Na]+	423.35972	210.2
[M-H]-	399.36322	210.3
[M+NH4]+	418.40432	227.9
[M+K]+	439.33366	203.5
[M+H-H2O]+	383.36776	202.2
[M+HCOO]-	445.36870	212.6
[M+CH3COO]-	459.38435	229.5
[M+Na-2H]-	421.34517	201.6
[M]+	400.36995	202.2
[M]-	400.37105	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.37778

208.8

[M+Na]+

423.35972

210.2

[M-H]-

399.36322

210.3

[M+NH4]+

418.40432

227.9

[M+K]+

439.33366

203.5

[M+H-H2O]+

383.36776

202.2

[M+HCOO]-

445.36870

212.6

[M+CH3COO]-

459.38435

229.5

[M+Na-2H]-

421.34517

201.6

[M]+

400.36995

202.2

[M]-

400.37105

202.2

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

4-methylcholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe