PubChemLite - 5alpha-cholestane (C27H48)

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[C@@H]4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C27H48/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/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

XIIAYQZJNBULGD-XWLABEFZSA-N

Compound name

(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	373.38288	204.3
[M+Na]+	395.36482	203.8
[M-H]-	371.36832	206.2
[M+NH4]+	390.40942	224.5
[M+K]+	411.33876	197.4
[M+H-H2O]+	355.37286	196.6
[M+HCOO]-	417.37380	208.4
[M+CH3COO]-	431.38945	224.9
[M+Na-2H]-	393.35027	197.5
[M]+	372.37505	195.2
[M]-	372.37615	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.38288

204.3

[M+Na]+

395.36482

203.8

[M-H]-

371.36832

206.2

[M+NH4]+

390.40942

224.5

[M+K]+

411.33876

197.4

[M+H-H2O]+

355.37286

196.6

[M+HCOO]-

417.37380

208.4

[M+CH3COO]-

431.38945

224.9

[M+Na-2H]-

393.35027

197.5

[M]+

372.37505

195.2

[M]-

372.37615

195.2

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

5alpha-cholestane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe