PubChemLite - Nsc710112 (C31H27ClFN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=C4O)N=NC(=O)C6=CC=NC=C6)F)C(=O)O

InChI

InChI=1S/C31H27ClFN7O5/c1-2-38-16-22(31(44)45)28(41)21-14-23(33)26(15-25(21)38)39-11-9-37(10-12-39)17-40-24-4-3-19(32)13-20(24)27(30(40)43)35-36-29(42)18-5-7-34-8-6-18/h3-8,13-16,43H,2,9-12,17H2,1H3,(H,44,45)

InChIKey

NJNICGKSEKXTIQ-UHFFFAOYSA-N

Compound name

7-[4-[[5-chloro-2-hydroxy-3-(pyridine-4-carbonyldiazenyl)indol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

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]+	632.18188	247.5
[M+Na]+	654.16382	255.2
[M-H]-	630.16732	255.1
[M+NH4]+	649.20842	245.3
[M+K]+	670.13776	247.5
[M+H-H2O]+	614.17186	232.4
[M+HCOO]-	676.17280	254.0
[M+CH3COO]-	690.18845	251.3
[M+Na-2H]-	652.14927	244.8
[M]+	631.17405	251.7
[M]-	631.17515	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.18188

247.5

[M+Na]+

654.16382

255.2

[M-H]-

630.16732

255.1

[M+NH4]+

649.20842

245.3

[M+K]+

670.13776

247.5

[M+H-H2O]+

614.17186

232.4

[M+HCOO]-

676.17280

254.0

[M+CH3COO]-

690.18845

251.3

[M+Na-2H]-

652.14927

244.8

[M]+

631.17405

251.7

[M]-

631.17515

251.7

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

Nsc710112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe