PubChemLite - Chembl209921 (C32H29ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)C2=CC=C(C=C2)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C32H29ClN4O3/c1-20-34-18-24(30(35-20)21-7-12-25(33)13-8-21)19-40-27-14-9-22(10-15-27)31-36-28-17-23(32(38)39)11-16-29(28)37(31)26-5-3-2-4-6-26/h7-18,26H,2-6,19H2,1H3,(H,38,39)

InChIKey

HWABCDVJANLNTO-UHFFFAOYSA-N

Compound name

2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]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]+	553.20008	234.8
[M+Na]+	575.18202	241.2
[M-H]-	551.18552	244.2
[M+NH4]+	570.22662	235.3
[M+K]+	591.15596	231.7
[M+H-H2O]+	535.19006	219.3
[M+HCOO]-	597.19100	241.4
[M+CH3COO]-	611.20665	239.4
[M+Na-2H]-	573.16747	230.9
[M]+	552.19225	236.0
[M]-	552.19335	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.20008

234.8

[M+Na]+

575.18202

241.2

[M-H]-

551.18552

244.2

[M+NH4]+

570.22662

235.3

[M+K]+

591.15596

231.7

[M+H-H2O]+

535.19006

219.3

[M+HCOO]-

597.19100

241.4

[M+CH3COO]-

611.20665

239.4

[M+Na-2H]-

573.16747

230.9

[M]+

552.19225

236.0

[M]-

552.19335

236.0

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

Chembl209921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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