PubChemLite - 7-ketocholesterol (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

InChIKey

YIKKMWSQVKJCOP-ABXCMAEBSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

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]+	401.34142	205.2
[M+Na]+	423.32336	212.4
[M+NH4]+	418.36796	216.4
[M+K]+	439.29730	202.9
[M-H]-	399.32686	207.1
[M+Na-2H]-	421.30881	205.0
[M]+	400.33359	206.9
[M]-	400.33469	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

205.2

[M+Na]+

423.32336

212.4

[M+NH4]+

418.36796

216.4

[M+K]+

439.29730

202.9

[M-H]-

399.32686

207.1

[M+Na-2H]-

421.30881

205.0

[M]+

400.33359

206.9

[M]-

400.33469

206.9

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

7-ketocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe