PubChemLite - Cholesteryl benzoate (C34H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C

InChI

InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1

InChIKey

UVZUFUGNHDDLRQ-LLHZKFLPSA-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] benzoate

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]+	491.38835	231.6
[M+Na]+	513.37029	230.7
[M-H]-	489.37379	236.4
[M+NH4]+	508.41489	246.3
[M+K]+	529.34423	224.1
[M+H-H2O]+	473.37833	221.6
[M+HCOO]-	535.37927	235.4
[M+CH3COO]-	549.39492	245.2
[M+Na-2H]-	511.35574	223.0
[M]+	490.38052	225.6
[M]-	490.38162	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.38835

231.6

[M+Na]+

513.37029

230.7

[M-H]-

489.37379

236.4

[M+NH4]+

508.41489

246.3

[M+K]+

529.34423

224.1

[M+H-H2O]+

473.37833

221.6

[M+HCOO]-

535.37927

235.4

[M+CH3COO]-

549.39492

245.2

[M+Na-2H]-

511.35574

223.0

[M]+

490.38052

225.6

[M]-

490.38162

225.6

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

Cholesteryl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe