PubChemLite - Cholest-5-ene (C27H46)

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(CCCC4)C)C

InChI

InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

DTGDZMYNKLTSKC-HKQCOZBKSA-N

Compound name

(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

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]+	371.36723	202.9
[M+Na]+	393.34917	203.5
[M-H]-	369.35267	205.3
[M+NH4]+	388.39377	223.4
[M+K]+	409.32311	196.9
[M+H-H2O]+	353.35721	195.1
[M+HCOO]-	415.35815	208.5
[M+CH3COO]-	429.37380	224.5
[M+Na-2H]-	391.33462	197.2
[M]+	370.35940	195.4
[M]-	370.36050	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.36723

202.9

[M+Na]+

393.34917

203.5

[M-H]-

369.35267

205.3

[M+NH4]+

388.39377

223.4

[M+K]+

409.32311

196.9

[M+H-H2O]+

353.35721

195.1

[M+HCOO]-

415.35815

208.5

[M+CH3COO]-

429.37380

224.5

[M+Na-2H]-

391.33462

197.2

[M]+

370.35940

195.4

[M]-

370.36050

195.4

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

Cholest-5-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe