PubChemLite - 2-[(1,2-dicyclohexylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid (C30H37N3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4CCCCC4)C5CCCCC5)OC

InChI

InChI=1S/C30H37N3O5/c1-37-25-16-14-20(18-26(25)38-2)27(30(35)36)32-29(34)21-13-15-24-23(17-21)31-28(19-9-5-3-6-10-19)33(24)22-11-7-4-8-12-22/h13-19,22,27H,3-12H2,1-2H3,(H,32,34)(H,35,36)

InChIKey

BKTAZICLQCKRMW-UHFFFAOYSA-N

Compound name

2-[(1,2-dicyclohexylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic 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]+	520.28058	223.2
[M+Na]+	542.26252	222.5
[M-H]-	518.26602	230.8
[M+NH4]+	537.30712	226.3
[M+K]+	558.23646	218.2
[M+H-H2O]+	502.27056	211.0
[M+HCOO]-	564.27150	232.6
[M+CH3COO]-	578.28715	246.2
[M+Na-2H]-	540.24797	217.2
[M]+	519.27275	218.8
[M]-	519.27385	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.28058

223.2

[M+Na]+

542.26252

222.5

[M-H]-

518.26602

230.8

[M+NH4]+

537.30712

226.3

[M+K]+

558.23646

218.2

[M+H-H2O]+

502.27056

211.0

[M+HCOO]-

564.27150

232.6

[M+CH3COO]-

578.28715

246.2

[M+Na-2H]-

540.24797

217.2

[M]+

519.27275

218.8

[M]-

519.27385

218.8

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

2-[(1,2-dicyclohexylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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