PubChemLite - Cholesteryl caprylate (C35H60O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=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/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1

InChIKey

SKLBBRQPVZDTNM-SJTWHRLHSA-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] octanoate

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]+	513.46663	241.6
[M+Na]+	535.44857	239.1
[M-H]-	511.45207	242.2
[M+NH4]+	530.49317	256.0
[M+K]+	551.42251	232.4
[M+H-H2O]+	495.45661	233.4
[M+HCOO]-	557.45755	243.6
[M+CH3COO]-	571.47320	252.0
[M+Na-2H]-	533.43402	230.8
[M]+	512.45880	238.5
[M]-	512.45990	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.46663

241.6

[M+Na]+

535.44857

239.1

[M-H]-

511.45207

242.2

[M+NH4]+

530.49317

256.0

[M+K]+

551.42251

232.4

[M+H-H2O]+

495.45661

233.4

[M+HCOO]-

557.45755

243.6

[M+CH3COO]-

571.47320

252.0

[M+Na-2H]-

533.43402

230.8

[M]+

512.45880

238.5

[M]-

512.45990

238.5

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

Cholesteryl caprylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe