PubChemLite - Chembl24396 (C34H31ClN2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C34H31ClN2O4/c1-40-29-16-17-30(22-7-12-26(35)13-8-22)25(19-29)21-41-28-14-9-23(10-15-28)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39)

InChIKey

KSCPIFPNRGZFRV-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-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]+	567.20455	239.0
[M+Na]+	589.18649	244.5
[M-H]-	565.18999	250.7
[M+NH4]+	584.23109	241.6
[M+K]+	605.16043	236.2
[M+H-H2O]+	549.19453	224.8
[M+HCOO]-	611.19547	247.9
[M+CH3COO]-	625.21112	244.2
[M+Na-2H]-	587.17194	234.2
[M]+	566.19672	241.4
[M]-	566.19782	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.20455

239.0

[M+Na]+

589.18649

244.5

[M-H]-

565.18999

250.7

[M+NH4]+

584.23109

241.6

[M+K]+

605.16043

236.2

[M+H-H2O]+

549.19453

224.8

[M+HCOO]-

611.19547

247.9

[M+CH3COO]-

625.21112

244.2

[M+Na-2H]-

587.17194

234.2

[M]+

566.19672

241.4

[M]-

566.19782

241.4

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

Chembl24396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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