PubChemLite - 23838-12-2 (C34H49NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3

InChIKey

MCSXGHLTXBACQB-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] 4-nitrobenzoate

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]+	536.37343	238.5
[M+Na]+	558.35537	235.7
[M-H]-	534.35887	242.9
[M+NH4]+	553.39997	250.0
[M+K]+	574.32931	226.6
[M+H-H2O]+	518.36341	233.5
[M+HCOO]-	580.36435	242.9
[M+CH3COO]-	594.38000	247.8
[M+Na-2H]-	556.34082	232.4
[M]+	535.36560	231.8
[M]-	535.36670	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.37343

238.5

[M+Na]+

558.35537

235.7

[M-H]-

534.35887

242.9

[M+NH4]+

553.39997

250.0

[M+K]+

574.32931

226.6

[M+H-H2O]+

518.36341

233.5

[M+HCOO]-

580.36435

242.9

[M+CH3COO]-

594.38000

247.8

[M+Na-2H]-

556.34082

232.4

[M]+

535.36560

231.8

[M]-

535.36670

231.8

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

23838-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe