PubChemLite - Nvp-cgm097 (C38H47ClN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2CC(=O)N([C@H](C2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C)OC

InChI

InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1

InChIKey

CLRSLRWKONPSRQ-CPOWQTMSSA-N

Compound name

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

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]+	659.33588	264.4
[M+Na]+	681.31782	278.7
[M+NH4]+	676.36242	269.4
[M+K]+	697.29176	269.0
[M-H]-	657.32132	273.7
[M+Na-2H]-	679.30327	270.1
[M]+	658.32805	269.3
[M]-	658.32915	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.33588

264.4

[M+Na]+

681.31782

278.7

[M+NH4]+

676.36242

269.4

[M+K]+

697.29176

269.0

[M-H]-

657.32132

273.7

[M+Na-2H]-

679.30327

270.1

[M]+

658.32805

269.3

[M]-

658.32915

269.3

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

Nvp-cgm097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe