PubChemLite - Cholesterol margarate (C44H78O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=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/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

InChIKey

PPQNZVDOBYGOLY-BFGJSWSOSA-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] heptadecanoate

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]+	639.60744	278.9
[M+Na]+	661.58938	272.3
[M-H]-	637.59288	277.3
[M+NH4]+	656.63398	287.8
[M+K]+	677.56332	263.8
[M+H-H2O]+	621.59742	269.3
[M+HCOO]-	683.59836	277.6
[M+CH3COO]-	697.61401	276.8
[M+Na-2H]-	659.57483	263.6
[M]+	638.59961	278.5
[M]-	638.60071	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.60744

278.9

[M+Na]+

661.58938

272.3

[M-H]-

637.59288

277.3

[M+NH4]+

656.63398

287.8

[M+K]+

677.56332

263.8

[M+H-H2O]+

621.59742

269.3

[M+HCOO]-

683.59836

277.6

[M+CH3COO]-

697.61401

276.8

[M+Na-2H]-

659.57483

263.6

[M]+

638.59961

278.5

[M]-

638.60071

278.5

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

Cholesterol margarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe