PubChemLite - Schembl13904484 (C41H37ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OCC(=O)N7CCCC7)C8=CC=C(C=C8)Cl

InChI

InChI=1S/C41H37ClN4O4/c42-30-13-8-26(9-14-30)33-16-15-32(50-25-39(47)45-20-4-5-21-45)24-34(33)36-18-10-27-22-28(11-17-35(27)43-36)40-44-37-23-29(41(48)49)12-19-38(37)46(40)31-6-2-1-3-7-31/h8-19,22-24,31H,1-7,20-21,25H2,(H,48,49)

InChIKey

VGAOKTIREZPOIH-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-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]+	685.25758	257.8
[M+Na]+	707.23952	260.0
[M-H]-	683.24302	270.2
[M+NH4]+	702.28412	254.6
[M+K]+	723.21346	251.4
[M+H-H2O]+	667.24756	241.8
[M+HCOO]-	729.24850	259.4
[M+CH3COO]-	743.26415	259.3
[M+Na-2H]-	705.22497	247.9
[M]+	684.24975	256.5
[M]-	684.25085	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.25758

257.8

[M+Na]+

707.23952

260.0

[M-H]-

683.24302

270.2

[M+NH4]+

702.28412

254.6

[M+K]+

723.21346

251.4

[M+H-H2O]+

667.24756

241.8

[M+HCOO]-

729.24850

259.4

[M+CH3COO]-

743.26415

259.3

[M+Na-2H]-

705.22497

247.9

[M]+

684.24975

256.5

[M]-

684.25085

256.5

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

Schembl13904484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe