PubChemLite - Cholesteryl hexacosanoate (C53H96O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C53H96O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-51(54)55-46-38-40-52(5)45(42-46)34-35-47-49-37-36-48(44(4)32-30-31-43(2)3)53(49,6)41-39-50(47)52/h34,43-44,46-50H,7-33,35-42H2,1-6H3/t44-,46+,47+,48-,49+,50+,52+,53-/m1/s1

InChIKey

VQRZNVBRVZSWSB-GEBOYSNOSA-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] hexacosanoate

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]+	765.74828	314.0
[M+Na]+	787.73022	303.2
[M-H]-	763.73372	309.9
[M+NH4]+	782.77482	317.2
[M+K]+	803.70416	293.1
[M+H-H2O]+	747.73826	302.9
[M+HCOO]-	809.73920	309.3
[M+CH3COO]-	823.75485	300.7
[M+Na-2H]-	785.71567	294.3
[M]+	764.74045	316.1
[M]-	764.74155	316.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.74828

314.0

[M+Na]+

787.73022

303.2

[M-H]-

763.73372

309.9

[M+NH4]+

782.77482

317.2

[M+K]+

803.70416

293.1

[M+H-H2O]+

747.73826

302.9

[M+HCOO]-

809.73920

309.3

[M+CH3COO]-

823.75485

300.7

[M+Na-2H]-

785.71567

294.3

[M]+

764.74045

316.1

[M]-

764.74155

316.1

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

Cholesteryl hexacosanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe