PubChemLite - 2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxo-6-quinolyl]propoxy]-8-oxo-octanoyl]-methyl-amino]ethanesulfonic acid (C34H42ClN3O8S)

Structural Information

Molecular Formula

SMILES

CN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCCCC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C4CC4

InChI

InChI=1S/C34H42ClN3O8S/c1-37(18-20-47(43,44)45)31(39)8-4-2-3-5-9-32(40)46-19-6-7-24-12-17-30-28(21-24)33(41)29(23-38(30)27-15-16-27)34(42)36-22-25-10-13-26(35)14-11-25/h10-14,17,21,23,27H,2-9,15-16,18-20,22H2,1H3,(H,36,42)(H,43,44,45)

InChIKey

PSGUTQRLXNYXHV-UHFFFAOYSA-N

Compound name

2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic 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]+	688.24538	249.0
[M+Na]+	710.22732	250.4
[M-H]-	686.23082	255.8
[M+NH4]+	705.27192	243.5
[M+K]+	726.20126	244.6
[M+H-H2O]+	670.23536	240.3
[M+HCOO]-	732.23630	255.3
[M+CH3COO]-	746.25195	275.6
[M+Na-2H]-	708.21277	246.9
[M]+	687.23755	263.7
[M]-	687.23865	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.24538

249.0

[M+Na]+

710.22732

250.4

[M-H]-

686.23082

255.8

[M+NH4]+

705.27192

243.5

[M+K]+

726.20126

244.6

[M+H-H2O]+

670.23536

240.3

[M+HCOO]-

732.23630

255.3

[M+CH3COO]-

746.25195

275.6

[M+Na-2H]-

708.21277

246.9

[M]+

687.23755

263.7

[M]-

687.23865

263.7

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

2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxo-6-quinolyl]propoxy]-8-oxo-octanoyl]-methyl-amino]ethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe