PubChemLite - Chembl3398252 (C37H31F3N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)N3C=CC=C3)C(=O)C(=O)/C=C(/C4=CC(=CN(C4=O)CC5=CC=CC=C5F)CC6=CC(=CC(=C6)F)F)\O

InChI

InChI=1S/C37H31F3N4O4/c38-28-18-25(19-29(39)21-28)17-26-20-32(36(47)44(23-26)24-27-5-1-2-6-33(27)40)34(45)22-35(46)37(48)43-15-13-42(14-16-43)31-9-7-30(8-10-31)41-11-3-4-12-41/h1-12,18-23,45H,13-17,24H2/b34-22-

InChIKey

RFXNKDRKUITALB-VQNDASPWSA-N

Compound name

(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxopyridin-3-yl]-4-hydroxy-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione

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]+	653.23702	256.2
[M+Na]+	675.21896	259.5
[M-H]-	651.22246	263.8
[M+NH4]+	670.26356	249.9
[M+K]+	691.19290	249.3
[M+H-H2O]+	635.22700	237.7
[M+HCOO]-	697.22794	261.3
[M+CH3COO]-	711.24359	257.3
[M+Na-2H]-	673.20441	245.0
[M]+	652.22919	249.8
[M]-	652.23029	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.23702

256.2

[M+Na]+

675.21896

259.5

[M-H]-

651.22246

263.8

[M+NH4]+

670.26356

249.9

[M+K]+

691.19290

249.3

[M+H-H2O]+

635.22700

237.7

[M+HCOO]-

697.22794

261.3

[M+CH3COO]-

711.24359

257.3

[M+Na-2H]-

673.20441

245.0

[M]+

652.22919

249.8

[M]-

652.23029

249.8

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

Chembl3398252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe