PubChemLite - 2-[(1-cyclohexyl-2-sec-butyl-benzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid (C28H35N3O5)

Structural Information

Molecular Formula

SMILES

CCC(C)C1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)NC(C4=CC(=C(C=C4)OC)OC)C(=O)O

InChI

InChI=1S/C28H35N3O5/c1-5-17(2)26-29-21-15-19(11-13-22(21)31(26)20-9-7-6-8-10-20)27(32)30-25(28(33)34)18-12-14-23(35-3)24(16-18)36-4/h11-17,20,25H,5-10H2,1-4H3,(H,30,32)(H,33,34)

InChIKey

DSJLDSFPUDGRBR-UHFFFAOYSA-N

Compound name

2-[(2-butan-2-yl-1-cyclohexylbenzimidazole-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]+	494.26494	219.6
[M+Na]+	516.24688	221.5
[M-H]-	492.25038	225.6
[M+NH4]+	511.29148	224.8
[M+K]+	532.22082	218.0
[M+H-H2O]+	476.25492	208.9
[M+HCOO]-	538.25586	232.0
[M+CH3COO]-	552.27151	243.8
[M+Na-2H]-	514.23233	214.1
[M]+	493.25711	221.1
[M]-	493.25821	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.26494

219.6

[M+Na]+

516.24688

221.5

[M-H]-

492.25038

225.6

[M+NH4]+

511.29148

224.8

[M+K]+

532.22082

218.0

[M+H-H2O]+

476.25492

208.9

[M+HCOO]-

538.25586

232.0

[M+CH3COO]-

552.27151

243.8

[M+Na-2H]-

514.23233

214.1

[M]+

493.25711

221.1

[M]-

493.25821

221.1

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

2-[(1-cyclohexyl-2-sec-butyl-benzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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