PubChemLite - Schembl4117284 (C35H30N4O2)

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=C5NC6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H30N4O2/c40-35(41)25-17-19-33-32(21-25)38-34(39(33)27-14-8-3-9-15-27)24-16-18-29-28(20-24)31(36-26-12-6-2-7-13-26)22-30(37-29)23-10-4-1-5-11-23/h1-2,4-7,10-13,16-22,27H,3,8-9,14-15H2,(H,36,37)(H,40,41)

InChIKey

UBFAWOXETIZXPU-UHFFFAOYSA-N

Compound name

2-(4-anilino-2-phenylquinolin-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]+	539.24418	228.8
[M+Na]+	561.22612	232.7
[M-H]-	537.22962	239.7
[M+NH4]+	556.27072	230.3
[M+K]+	577.20006	222.9
[M+H-H2O]+	521.23416	213.4
[M+HCOO]-	583.23510	240.6
[M+CH3COO]-	597.25075	233.1
[M+Na-2H]-	559.21157	228.4
[M]+	538.23635	224.3
[M]-	538.23745	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24418

228.8

[M+Na]+

561.22612

232.7

[M-H]-

537.22962

239.7

[M+NH4]+

556.27072

230.3

[M+K]+

577.20006

222.9

[M+H-H2O]+

521.23416

213.4

[M+HCOO]-

583.23510

240.6

[M+CH3COO]-

597.25075

233.1

[M+Na-2H]-

559.21157

228.4

[M]+

538.23635

224.3

[M]-

538.23745

224.3

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

Schembl4117284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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