PubChemLite - Nsc732552 (C40H39FN8O7S)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=CC=CC=C3C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC(=CC(=N5)C)C)C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F

InChI

InChI=1S/C40H39FN8O7S/c1-22-17-23(2)43-40(42-22)45-57(54,55)27-13-9-25(10-14-27)44-33-28-7-5-6-8-32(28)49(38(33)51)21-47-16-15-46(19-24(47)3)35-31(41)18-29-34(37(35)56-4)48(26-11-12-26)20-30(36(29)50)39(52)53/h5-10,13-14,17-18,20,24,26H,11-12,15-16,19,21H2,1-4H3,(H,52,53)(H,42,43,45)

InChIKey

AHNVWPKBFVFHMT-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-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]+	795.27193	286.8
[M+Na]+	817.25387	292.1
[M-H]-	793.25737	296.5
[M+NH4]+	812.29847	272.4
[M+K]+	833.22781	283.0
[M+H-H2O]+	777.26191	275.0
[M+HCOO]-	839.26285	287.9
[M+CH3COO]-	853.27850	285.7
[M+Na-2H]-	815.23932	250.3
[M]+	794.26410	268.9
[M]-	794.26520	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.27193

286.8

[M+Na]+

817.25387

292.1

[M-H]-

793.25737

296.5

[M+NH4]+

812.29847

272.4

[M+K]+

833.22781

283.0

[M+H-H2O]+

777.26191

275.0

[M+HCOO]-

839.26285

287.9

[M+CH3COO]-

853.27850

285.7

[M+Na-2H]-

815.23932

250.3

[M]+

794.26410

268.9

[M]-

794.26520

268.9

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

Nsc732552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe