PubChemLite - Thiocholesterol (C27H46S)

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)S)C)C

InChI

InChI=1S/C27H46S/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

QGVQZRDQPDLHHV-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]phenanthrene-3-thiol

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]+	403.33931	203.3
[M+Na]+	425.32125	204.7
[M-H]-	401.32475	205.5
[M+NH4]+	420.36585	223.5
[M+K]+	441.29519	198.8
[M+H-H2O]+	385.32929	197.0
[M+HCOO]-	447.33023	204.2
[M+CH3COO]-	461.34588	209.2
[M+Na-2H]-	423.30670	196.9
[M]+	402.33148	199.6
[M]-	402.33258	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.33931

203.3

[M+Na]+

425.32125

204.7

[M-H]-

401.32475

205.5

[M+NH4]+

420.36585

223.5

[M+K]+

441.29519

198.8

[M+H-H2O]+

385.32929

197.0

[M+HCOO]-

447.33023

204.2

[M+CH3COO]-

461.34588

209.2

[M+Na-2H]-

423.30670

196.9

[M]+

402.33148

199.6

[M]-

402.33258

199.6

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

Thiocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe