Cholest-5-en-3-ol (3beta)-, 3,5-dinitrobenzoate (C34H48N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C

InChI

InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3

InChIKey

HHGUYYDVBVJLCU-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

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]+	581.358536	245.5
[M+Na]+	603.340478	240.5
[M-H]-	579.343984	249.2
[M+NH4]+	598.385083	253.4
[M+K]+	619.314418	228.9
[M+H-H2O]+	563.348520	245.0
[M+HCOO]-	625.349461	250.0
[M+CH3COO]-	639.365111	249.5
[M+Na-2H]-	601.325926	242.2
[M]+	580.35071142	237.7
[M]-	580.35180858	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.358536

245.5

[M+Na]+

603.340478

240.5

[M-H]-

579.343984

249.2

[M+NH4]+

598.385083

253.4

[M+K]+

619.314418

228.9

[M+H-H2O]+

563.348520

245.0

[M+HCOO]-

625.349461

250.0

[M+CH3COO]-

639.365111

249.5

[M+Na-2H]-

601.325926

242.2

[M]+

580.35071142

237.7

[M]-

580.35180858

237.7

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

Cholest-5-en-3-ol (3beta)-, 3,5-dinitrobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe