PubChemLite - 2-[(1-cyclohexyl-2-cyclopropyl-benzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid (C27H31N3O5)

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)C4CC4)C5CCCCC5)OC

InChI

InChI=1S/C27H31N3O5/c1-34-22-13-11-17(15-23(22)35-2)24(27(32)33)29-26(31)18-10-12-21-20(14-18)28-25(16-8-9-16)30(21)19-6-4-3-5-7-19/h10-16,19,24H,3-9H2,1-2H3,(H,29,31)(H,32,33)

InChIKey

XNDHIOWMUFXEGE-UHFFFAOYSA-N

Compound name

2-[(1-cyclohexyl-2-cyclopropylbenzimidazole-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]+	478.23366	209.8
[M+Na]+	500.21560	214.5
[M-H]-	476.21910	218.9
[M+NH4]+	495.26020	211.3
[M+K]+	516.18954	208.8
[M+H-H2O]+	460.22364	200.4
[M+HCOO]-	522.22458	224.2
[M+CH3COO]-	536.24023	239.4
[M+Na-2H]-	498.20105	206.4
[M]+	477.22583	212.6
[M]-	477.22693	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.23366

209.8

[M+Na]+

500.21560

214.5

[M-H]-

476.21910

218.9

[M+NH4]+

495.26020

211.3

[M+K]+

516.18954

208.8

[M+H-H2O]+

460.22364

200.4

[M+HCOO]-

522.22458

224.2

[M+CH3COO]-

536.24023

239.4

[M+Na-2H]-

498.20105

206.4

[M]+

477.22583

212.6

[M]-

477.22693

212.6

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-cyclopropyl-benzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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