PubChemLite - 1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-methyl-piperazin-1-yl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid (C33H31Cl2FN4O5)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C(=O)CC2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl)C4=C(C=C5C(=C4OC)N(C=C(C5=O)C(=O)O)C6CC6)F

InChI

InChI=1S/C33H31Cl2FN4O5/c1-18-16-38(30-25(36)15-21-29(32(30)45-2)40(20-10-11-20)17-22(31(21)42)33(43)44)12-13-39(18)27(41)14-19-6-3-4-9-26(19)37-28-23(34)7-5-8-24(28)35/h3-9,15,17-18,20,37H,10-14,16H2,1-2H3,(H,43,44)

InChIKey

PJUTVLBKOXNTGG-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-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]+	653.17278	246.5
[M+Na]+	675.15472	254.1
[M-H]-	651.15822	254.5
[M+NH4]+	670.19932	240.1
[M+K]+	691.12866	245.6
[M+H-H2O]+	635.16276	233.7
[M+HCOO]-	697.16370	247.3
[M+CH3COO]-	711.17935	249.3
[M+Na-2H]-	673.14017	239.7
[M]+	652.16495	252.1
[M]-	652.16605	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.17278

246.5

[M+Na]+

675.15472

254.1

[M-H]-

651.15822

254.5

[M+NH4]+

670.19932

240.1

[M+K]+

691.12866

245.6

[M+H-H2O]+

635.16276

233.7

[M+HCOO]-

697.16370

247.3

[M+CH3COO]-

711.17935

249.3

[M+Na-2H]-

673.14017

239.7

[M]+

652.16495

252.1

[M]-

652.16605

252.1

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

1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-methyl-piperazin-1-yl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe