PubChemLite - Schembl4130835 (C34H29N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)C=C(C=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H29N3O2/c1-21-7-8-23-18-24(10-9-22(23)17-21)29-14-11-25-19-26(12-15-30(25)35-29)33-36-31-20-27(34(38)39)13-16-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6H2,1H3,(H,38,39)

InChIKey

ASMMNGTZIAKJGH-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(6-methylnaphthalen-2-yl)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]+	512.23326	228.5
[M+Na]+	534.21520	235.5
[M-H]-	510.21870	238.1
[M+NH4]+	529.25980	233.1
[M+K]+	550.18914	225.4
[M+H-H2O]+	494.22324	213.6
[M+HCOO]-	556.22418	239.3
[M+CH3COO]-	570.23983	234.0
[M+Na-2H]-	532.20065	227.6
[M]+	511.22543	227.0
[M]-	511.22653	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.23326

228.5

[M+Na]+

534.21520

235.5

[M-H]-

510.21870

238.1

[M+NH4]+

529.25980

233.1

[M+K]+

550.18914

225.4

[M+H-H2O]+

494.22324

213.6

[M+HCOO]-

556.22418

239.3

[M+CH3COO]-

570.23983

234.0

[M+Na-2H]-

532.20065

227.6

[M]+

511.22543

227.0

[M]-

511.22653

227.0

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

Schembl4130835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe