Cholest-5-ene-1alpha,3beta-diol (C27H46O2)

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=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1

InChIKey

UXFVRWPSABSGRQ-AFWJMSMISA-N

Compound name

(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-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]+	403.357076	207.8
[M+Na]+	425.339018	209.2
[M-H]-	401.342524	208.1
[M+NH4]+	420.383623	226.1
[M+K]+	441.312958	202.7
[M+H-H2O]+	385.347060	201.9
[M+HCOO]-	447.348001	210.6
[M+CH3COO]-	461.363651	226.4
[M+Na-2H]-	423.324466	201.2
[M]+	402.34925142	200.8
[M]-	402.35034858	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.357076

207.8

[M+Na]+

425.339018

209.2

[M-H]-

401.342524

208.1

[M+NH4]+

420.383623

226.1

[M+K]+

441.312958

202.7

[M+H-H2O]+

385.347060

201.9

[M+HCOO]-

447.348001

210.6

[M+CH3COO]-

461.363651

226.4

[M+Na-2H]-

423.324466

201.2

[M]+

402.34925142

200.8

[M]-

402.35034858

200.8

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

Cholest-5-ene-1alpha,3beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe