PubChemLite - 2-[[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid (C27H27N3O6)

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)C4=COC=C4)C5CCCC5)OC

InChI

InChI=1S/C27H27N3O6/c1-34-22-10-8-16(14-23(22)35-2)24(27(32)33)29-26(31)17-7-9-21-20(13-17)28-25(18-11-12-36-15-18)30(21)19-5-3-4-6-19/h7-15,19,24H,3-6H2,1-2H3,(H,29,31)(H,32,33)

InChIKey

POFNILZDPBUNTO-UHFFFAOYSA-N

Compound name

2-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-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]+	490.19725	211.5
[M+Na]+	512.17919	215.5
[M-H]-	488.18269	223.7
[M+NH4]+	507.22379	219.0
[M+K]+	528.15313	213.9
[M+H-H2O]+	472.18723	203.3
[M+HCOO]-	534.18817	229.0
[M+CH3COO]-	548.20382	219.6
[M+Na-2H]-	510.16464	205.9
[M]+	489.18942	216.1
[M]-	489.19052	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.19725

211.5

[M+Na]+

512.17919

215.5

[M-H]-

488.18269

223.7

[M+NH4]+

507.22379

219.0

[M+K]+

528.15313

213.9

[M+H-H2O]+

472.18723

203.3

[M+HCOO]-

534.18817

229.0

[M+CH3COO]-

548.20382

219.6

[M+Na-2H]-

510.16464

205.9

[M]+

489.18942

216.1

[M]-

489.19052

216.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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