PubChemLite - 2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxo-6-quinolyl]prop-2-ynoxy]-8-oxo-octanoyl]-methyl-amino]ethanesulfonic acid (C34H38ClN3O8S)

Structural Information

Molecular Formula

SMILES

CN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCC#CC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C4CC4

InChI

InChI=1S/C34H38ClN3O8S/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,2-5,8-9,15-16,18-20,22H2,1H3,(H,36,42)(H,43,44,45)

InChIKey

DBEOBXKTNTVICK-UHFFFAOYSA-N

Compound name

2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynoxy]-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]+	684.21408	252.7
[M+Na]+	706.19602	261.5
[M-H]-	682.19952	258.7
[M+NH4]+	701.24062	249.2
[M+K]+	722.16996	251.1
[M+H-H2O]+	666.20406	241.4
[M+HCOO]-	728.20500	256.2
[M+CH3COO]-	742.22065	271.4
[M+Na-2H]-	704.18147	250.1
[M]+	683.20625	261.0
[M]-	683.20735	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.21408

252.7

[M+Na]+

706.19602

261.5

[M-H]-

682.19952

258.7

[M+NH4]+

701.24062

249.2

[M+K]+

722.16996

251.1

[M+H-H2O]+

666.20406

241.4

[M+HCOO]-

728.20500

256.2

[M+CH3COO]-

742.22065

271.4

[M+Na-2H]-

704.18147

250.1

[M]+

683.20625

261.0

[M]-

683.20735

261.0

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]prop-2-ynoxy]-8-oxo-octanoyl]-methyl-amino]ethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe