PubChemLite - 5alpha-cholestan-3-one (C27H46O)

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]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

PESKGJQREUXSRR-UXIWKSIVSA-N

Compound name

(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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]+	387.36214	204.8
[M+Na]+	409.34408	211.8
[M+NH4]+	404.38868	216.9
[M+K]+	425.31802	201.4
[M-H]-	385.34758	207.5
[M+Na-2H]-	407.32953	204.7
[M]+	386.35431	206.7
[M]-	386.35541	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

204.8

[M+Na]+

409.34408

211.8

[M+NH4]+

404.38868

216.9

[M+K]+

425.31802

201.4

[M-H]-

385.34758

207.5

[M+Na-2H]-

407.32953

204.7

[M]+

386.35431

206.7

[M]-

386.35541

206.7

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

5alpha-cholestan-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe