PubChemLite - Cholesteryl chloride (C27H45Cl)

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)Cl)C)C

InChI

InChI=1S/C27H45Cl/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

OTVRYZXVVMZHHW-DPAQBDIFSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-3-chloro-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]+	405.32826	209.5
[M+Na]+	427.31020	211.9
[M-H]-	403.31370	212.1
[M+NH4]+	422.35480	229.8
[M+K]+	443.28414	203.7
[M+H-H2O]+	387.31824	202.8
[M+HCOO]-	449.31918	210.8
[M+CH3COO]-	463.33483	215.4
[M+Na-2H]-	425.29565	202.8
[M]+	404.32043	204.7
[M]-	404.32153	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.32826

209.5

[M+Na]+

427.31020

211.9

[M-H]-

403.31370

212.1

[M+NH4]+

422.35480

229.8

[M+K]+

443.28414

203.7

[M+H-H2O]+

387.31824

202.8

[M+HCOO]-

449.31918

210.8

[M+CH3COO]-

463.33483

215.4

[M+Na-2H]-

425.29565

202.8

[M]+

404.32043

204.7

[M]-

404.32153

204.7

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

Cholesteryl chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe