PubChemLite - Chembl378218 (C36H34ClN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=C(C=C1)COC2=CC=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-8-9-27(31(20-25)23-10-15-28(37)16-11-23)22-44-30-17-12-24(13-18-30)34-38-32-21-26(36(42)43)14-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)

InChIKey

UXRKKYJFCINMEN-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]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]+	608.23103	246.9
[M+Na]+	630.21297	250.4
[M-H]-	606.21647	259.7
[M+NH4]+	625.25757	247.9
[M+K]+	646.18691	243.7
[M+H-H2O]+	590.22101	232.8
[M+HCOO]-	652.22195	255.9
[M+CH3COO]-	666.23760	251.3
[M+Na-2H]-	628.19842	240.9
[M]+	607.22320	249.6
[M]-	607.22430	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.23103

246.9

[M+Na]+

630.21297

250.4

[M-H]-

606.21647

259.7

[M+NH4]+

625.25757

247.9

[M+K]+

646.18691

243.7

[M+H-H2O]+

590.22101

232.8

[M+HCOO]-

652.22195

255.9

[M+CH3COO]-

666.23760

251.3

[M+Na-2H]-

628.19842

240.9

[M]+

607.22320

249.6

[M]-

607.22430

249.6

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

Chembl378218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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