PubChemLite - Cholesteryl n-decanoate (C37H64O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

InChI

InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

InChIKey

LJGMGXXCKVFFIS-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

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]+	541.49794	247.8
[M+Na]+	563.47988	252.6
[M+NH4]+	558.52448	257.4
[M+K]+	579.45382	241.2
[M-H]-	539.48338	249.4
[M+Na-2H]-	561.46533	245.4
[M]+	540.49011	249.0
[M]-	540.49121	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.49794

247.8

[M+Na]+

563.47988

252.6

[M+NH4]+

558.52448

257.4

[M+K]+

579.45382

241.2

[M-H]-

539.48338

249.4

[M+Na-2H]-

561.46533

245.4

[M]+

540.49011

249.0

[M]-

540.49121

249.0

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

Cholesteryl n-decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe