PubChemLite - Cholesteryl butyrate (C31H52O2)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

InChIKey

CKDZWMVGDHGMFR-GTPODGLVSA-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-yl] butanoate

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]+	457.40401	224.3
[M+Na]+	479.38595	223.7
[M-H]-	455.38945	226.0
[M+NH4]+	474.43055	241.2
[M+K]+	495.35989	217.8
[M+H-H2O]+	439.39399	216.8
[M+HCOO]-	501.39493	227.8
[M+CH3COO]-	515.41058	240.7
[M+Na-2H]-	477.37140	215.6
[M]+	456.39618	220.1
[M]-	456.39728	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.40401

224.3

[M+Na]+

479.38595

223.7

[M-H]-

455.38945

226.0

[M+NH4]+

474.43055

241.2

[M+K]+

495.35989

217.8

[M+H-H2O]+

439.39399

216.8

[M+HCOO]-

501.39493

227.8

[M+CH3COO]-

515.41058

240.7

[M+Na-2H]-

477.37140

215.6

[M]+

456.39618

220.1

[M]-

456.39728

220.1

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

Cholesteryl butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe