PubChemLite - Cholesterol isobutyrate (C31H52O2)

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)OC(=O)C(C)C)C)C

InChI

InChI=1S/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

InChIKey

PUUPGXQPWDWTPH-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] 2-methylpropanoate

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	223.6
[M+Na]+	479.38595	222.7
[M-H]-	455.38945	225.3
[M+NH4]+	474.43055	240.4
[M+K]+	495.35989	217.5
[M+H-H2O]+	439.39399	216.7
[M+HCOO]-	501.39493	226.1
[M+CH3COO]-	515.41058	241.6
[M+Na-2H]-	477.37140	214.0
[M]+	456.39618	218.8
[M]-	456.39728	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.40401

223.6

[M+Na]+

479.38595

222.7

[M-H]-

455.38945

225.3

[M+NH4]+

474.43055

240.4

[M+K]+

495.35989

217.5

[M+H-H2O]+

439.39399

216.7

[M+HCOO]-

501.39493

226.1

[M+CH3COO]-

515.41058

241.6

[M+Na-2H]-

477.37140

214.0

[M]+

456.39618

218.8

[M]-

456.39728

218.8

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

Cholesterol isobutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe