PubChemLite - Cholesteryl palmitate (C43H76O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

InChIKey

BBJQPKLGPMQWBU-JADYGXMDSA-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] hexadecanoate

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]+	625.59181	274.9
[M+Na]+	647.57375	268.7
[M-H]-	623.57725	273.5
[M+NH4]+	642.61835	284.3
[M+K]+	663.54769	260.4
[M+H-H2O]+	607.58179	265.4
[M+HCOO]-	669.58273	273.9
[M+CH3COO]-	683.59838	274.1
[M+Na-2H]-	645.55920	260.1
[M]+	624.58398	274.1
[M]-	624.58508	274.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.59181

274.9

[M+Na]+

647.57375

268.7

[M-H]-

623.57725

273.5

[M+NH4]+

642.61835

284.3

[M+K]+

663.54769

260.4

[M+H-H2O]+

607.58179

265.4

[M+HCOO]-

669.58273

273.9

[M+CH3COO]-

683.59838

274.1

[M+Na-2H]-

645.55920

260.1

[M]+

624.58398

274.1

[M]-

624.58508

274.1

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

Cholesteryl palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe