PubChemLite - (3.beta.)-24-thiacholest-5-en-3-ol (C26H44OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H44OS/c1-17(2)28-15-12-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1

InChIKey

ABMKCJQMQXHKCT-XSLNCIIRSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-propan-2-ylsulfanylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	405.31856	202.4
[M+Na]+	427.30050	203.7
[M-H]-	403.30400	203.4
[M+NH4]+	422.34510	221.8
[M+K]+	443.27444	197.9
[M+H-H2O]+	387.30854	196.9
[M+HCOO]-	449.30948	202.3
[M+CH3COO]-	463.32513	208.0
[M+Na-2H]-	425.28595	196.8
[M]+	404.31073	198.4
[M]-	404.31183	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.31856

202.4

[M+Na]+

427.30050

203.7

[M-H]-

403.30400

203.4

[M+NH4]+

422.34510

221.8

[M+K]+

443.27444

197.9

[M+H-H2O]+

387.30854

196.9

[M+HCOO]-

449.30948

202.3

[M+CH3COO]-

463.32513

208.0

[M+Na-2H]-

425.28595

196.8

[M]+

404.31073

198.4

[M]-

404.31183

198.4

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

(3.beta.)-24-thiacholest-5-en-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe