PubChemLite - Cholesteryl methylcarbonate (C29H48O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC)C)C

InChI

InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3

InChIKey

WHMGDIMLSAAHJQ-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] methyl carbonate

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]+	445.36763	218.6
[M+Na]+	467.34957	218.8
[M-H]-	443.35307	220.8
[M+NH4]+	462.39417	236.0
[M+K]+	483.32351	214.1
[M+H-H2O]+	427.35761	211.6
[M+HCOO]-	489.35855	223.0
[M+CH3COO]-	503.37420	236.4
[M+Na-2H]-	465.33502	211.4
[M]+	444.35980	215.3
[M]-	444.36090	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

218.6

[M+Na]+

467.34957

218.8

[M-H]-

443.35307

220.8

[M+NH4]+

462.39417

236.0

[M+K]+

483.32351

214.1

[M+H-H2O]+

427.35761

211.6

[M+HCOO]-

489.35855

223.0

[M+CH3COO]-

503.37420

236.4

[M+Na-2H]-

465.33502

211.4

[M]+

444.35980

215.3

[M]-

444.36090

215.3

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

Cholesteryl methylcarbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe