PubChemLite - Schembl13904609 (C40H35N5O5)

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)C(=O)N7CCCC7)C8=CC=C(C=C8)[N+](=O)[O-]

InChI

InChI=1S/C40H35N5O5/c46-39(43-20-4-5-21-43)28-10-16-32(25-8-14-31(15-9-25)45(49)50)33(23-28)35-18-11-26-22-27(12-17-34(26)41-35)38-42-36-24-29(40(47)48)13-19-37(36)44(38)30-6-2-1-3-7-30/h8-19,22-24,30H,1-7,20-21H2,(H,47,48)

InChIKey

SVHHYBQFZUXBEG-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(4-nitrophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-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]+	666.27108	249.1
[M+Na]+	688.25302	246.8
[M-H]-	664.25652	261.7
[M+NH4]+	683.29762	243.9
[M+K]+	704.22696	235.7
[M+H-H2O]+	648.26106	237.3
[M+HCOO]-	710.26200	255.4
[M+CH3COO]-	724.27765	263.2
[M+Na-2H]-	686.23847	244.2
[M]+	665.26325	241.5
[M]-	665.26435	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.27108

249.1

[M+Na]+

688.25302

246.8

[M-H]-

664.25652

261.7

[M+NH4]+

683.29762

243.9

[M+K]+

704.22696

235.7

[M+H-H2O]+

648.26106

237.3

[M+HCOO]-

710.26200

255.4

[M+CH3COO]-

724.27765

263.2

[M+Na-2H]-

686.23847

244.2

[M]+

665.26325

241.5

[M]-

665.26435

241.5

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

Schembl13904609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe