PubChemLite - Cholesterol sulfate (C27H46O4S)

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(CC[C@@H](C4)OS(=O)(=O)O)C)C

InChI

InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

BHYOQNUELFTYRT-DPAQBDIFSA-N

Compound name

[(3S,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]phenanthren-3-yl] hydrogen sulfate

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]+	467.31896	214.7
[M+Na]+	489.30090	215.5
[M-H]-	465.30440	215.2
[M+NH4]+	484.34550	231.1
[M+K]+	505.27484	211.2
[M+H-H2O]+	449.30894	210.2
[M+HCOO]-	511.30988	213.4
[M+CH3COO]-	525.32553	234.2
[M+Na-2H]-	487.28635	211.7
[M]+	466.31113	213.8
[M]-	466.31223	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31896

214.7

[M+Na]+

489.30090

215.5

[M-H]-

465.30440

215.2

[M+NH4]+

484.34550

231.1

[M+K]+

505.27484

211.2

[M+H-H2O]+

449.30894

210.2

[M+HCOO]-

511.30988

213.4

[M+CH3COO]-

525.32553

234.2

[M+Na-2H]-

487.28635

211.7

[M]+

466.31113

213.8

[M]-

466.31223

213.8

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

Cholesterol sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe