PubChemLite - Cholesterol (C27H46O)

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)O)C)C

InChI

InChI=1S/C27H46O/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

HVYWMOMLDIMFJA-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-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]+	387.36214	205.4
[M+Na]+	409.34408	206.4
[M-H]-	385.34758	206.7
[M+NH4]+	404.38868	224.8
[M+K]+	425.31802	199.8
[M+H-H2O]+	369.35212	198.6
[M+HCOO]-	431.35306	209.6
[M+CH3COO]-	445.36871	225.3
[M+Na-2H]-	407.32953	199.3
[M]+	386.35431	198.1
[M]-	386.35541	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

205.4

[M+Na]+

409.34408

206.4

[M-H]-

385.34758

206.7

[M+NH4]+

404.38868

224.8

[M+K]+

425.31802

199.8

[M+H-H2O]+

369.35212

198.6

[M+HCOO]-

431.35306

209.6

[M+CH3COO]-

445.36871

225.3

[M+Na-2H]-

407.32953

199.3

[M]+

386.35431

198.1

[M]-

386.35541

198.1

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

Cholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe