PubChemLite - Nsc732555 (C37H34F2N8O6S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)F)C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=NC(=CC(=N7)C)C)C4=O)F)C(=O)O

InChI

InChI=1S/C37H34F2N8O6S/c1-4-45-19-28(36(50)51)34(48)27-17-29(39)32(18-31(27)45)46-13-11-44(12-14-46)20-47-30-10-5-23(38)16-26(30)33(35(47)49)42-24-6-8-25(9-7-24)54(52,53)43-37-40-21(2)15-22(3)41-37/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,50,51)(H,40,41,43)

InChIKey

SCMSPLYRCJCROH-UHFFFAOYSA-N

Compound name

7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-5-fluoro-2-oxoindol-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]+	757.23628	277.8
[M+Na]+	779.21822	283.5
[M-H]-	755.22172	285.1
[M+NH4]+	774.26282	268.5
[M+K]+	795.19216	275.1
[M+H-H2O]+	739.22626	262.7
[M+HCOO]-	801.22720	277.9
[M+CH3COO]-	815.24285	277.7
[M+Na-2H]-	777.20367	273.5
[M]+	756.22845	279.1
[M]-	756.22955	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.23628

277.8

[M+Na]+

779.21822

283.5

[M-H]-

755.22172

285.1

[M+NH4]+

774.26282

268.5

[M+K]+

795.19216

275.1

[M+H-H2O]+

739.22626

262.7

[M+HCOO]-

801.22720

277.9

[M+CH3COO]-

815.24285

277.7

[M+Na-2H]-

777.20367

273.5

[M]+

756.22845

279.1

[M]-

756.22955

279.1

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

Nsc732555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe