PubChemLite - Testiphenon (C31H43Cl2NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C

InChI

InChI=1S/C31H43Cl2NO3/c1-30-13-11-24(35)20-22(30)5-8-25-26-9-10-28(31(26,2)14-12-27(25)30)37-29(36)19-21-3-6-23(7-4-21)34(17-15-32)18-16-33/h3-4,6-7,22,25-28H,5,8-20H2,1-2H3/t22-,25-,26-,27-,28-,30-,31-/m0/s1

InChIKey

JWLXQUMDRGJLMS-SJQIPMMSSA-N

Compound name

[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

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]+	548.26928	235.6
[M+Na]+	570.25122	237.6
[M-H]-	546.25472	241.3
[M+NH4]+	565.29582	250.1
[M+K]+	586.22516	229.9
[M+H-H2O]+	530.25926	227.2
[M+HCOO]-	592.26020	234.1
[M+CH3COO]-	606.27585	252.6
[M+Na-2H]-	568.23667	228.9
[M]+	547.26145	234.6
[M]-	547.26255	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.26928

235.6

[M+Na]+

570.25122

237.6

[M-H]-

546.25472

241.3

[M+NH4]+

565.29582

250.1

[M+K]+

586.22516

229.9

[M+H-H2O]+

530.25926

227.2

[M+HCOO]-

592.26020

234.1

[M+CH3COO]-

606.27585

252.6

[M+Na-2H]-

568.23667

228.9

[M]+

547.26145

234.6

[M]-

547.26255

234.6

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

Testiphenon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe