PubChemLite - Cholesteryl heptanoate (C34H58O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=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/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

InChIKey

KXWDMNPRHKRGKB-DYQRUOQXSA-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] heptanoate

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]+	499.45098	237.3
[M+Na]+	521.43292	235.3
[M-H]-	497.43642	238.2
[M+NH4]+	516.47752	252.3
[M+K]+	537.40686	228.8
[M+H-H2O]+	481.44096	229.3
[M+HCOO]-	543.44190	239.7
[M+CH3COO]-	557.45755	249.2
[M+Na-2H]-	519.41837	227.1
[M]+	498.44315	233.9
[M]-	498.44425	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.45098

237.3

[M+Na]+

521.43292

235.3

[M-H]-

497.43642

238.2

[M+NH4]+

516.47752

252.3

[M+K]+

537.40686

228.8

[M+H-H2O]+

481.44096

229.3

[M+HCOO]-

543.44190

239.7

[M+CH3COO]-

557.45755

249.2

[M+Na-2H]-

519.41837

227.1

[M]+

498.44315

233.9

[M]-

498.44425

233.9

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

Cholesteryl heptanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe