PubChemLite - 2alpha,3alpha-epoxy-5alpha-cholestane (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[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)O5)C)C

InChI

InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

InChIKey

AKTPAJMBVLOPJG-ZEQHCUNVSA-N

Compound name

(1S,2S,4R,6S,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

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	198.5
[M+Na]+	409.34408	208.4
[M+NH4]+	404.38868	212.0
[M+K]+	425.31802	199.8
[M-H]-	385.34758	210.1
[M+Na-2H]-	407.32953	200.7
[M]+	386.35431	204.8
[M]-	386.35541	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

198.5

[M+Na]+

409.34408

208.4

[M+NH4]+

404.38868

212.0

[M+K]+

425.31802

199.8

[M-H]-

385.34758

210.1

[M+Na-2H]-

407.32953

200.7

[M]+

386.35431

204.8

[M]-

386.35541

204.8

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

2alpha,3alpha-epoxy-5alpha-cholestane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe