Cholestanol 7alpha,8alpha-epoxide (C27H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1

InChIKey

JUEGMZBKIWIYAP-JGSBZTSISA-N

Compound name

(1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-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]+	403.357076	201.5
[M+Na]+	425.339018	204.9
[M-H]-	401.342524	205.4
[M+NH4]+	420.383623	216.4
[M+K]+	441.312958	201.5
[M+H-H2O]+	385.347060	195.9
[M+HCOO]-	447.348001	202.3
[M+CH3COO]-	461.363651	207.3
[M+Na-2H]-	423.324466	198.1
[M]+	402.34925142	199.8
[M]-	402.35034858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.357076

201.5

[M+Na]+

425.339018

204.9

[M-H]-

401.342524

205.4

[M+NH4]+

420.383623

216.4

[M+K]+

441.312958

201.5

[M+H-H2O]+

385.347060

195.9

[M+HCOO]-

447.348001

202.3

[M+CH3COO]-

461.363651

207.3

[M+Na-2H]-

423.324466

198.1

[M]+

402.34925142

199.8

[M]-

402.35034858

199.8

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

Cholestanol 7alpha,8alpha-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe