PubChemLite - Chembl353561 (C27H27N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C27H27N3O4/c31-26(29-23(27(32)33)15-18-7-3-1-4-8-18)19-11-12-24-22(16-19)28-25(20-13-14-34-17-20)30(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,16-17,21,23H,2,5-6,9-10,15H2,(H,29,31)(H,32,33)/t23-/m0/s1

InChIKey

QOELKRNSKQGBDJ-QHCPKHFHSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic 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]+	458.20744	206.5
[M+Na]+	480.18938	208.9
[M-H]-	456.19288	216.7
[M+NH4]+	475.23398	212.9
[M+K]+	496.16332	204.9
[M+H-H2O]+	440.19742	196.2
[M+HCOO]-	502.19836	221.4
[M+CH3COO]-	516.21401	213.5
[M+Na-2H]-	478.17483	203.3
[M]+	457.19961	205.0
[M]-	457.20071	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.20744

206.5

[M+Na]+

480.18938

208.9

[M-H]-

456.19288

216.7

[M+NH4]+

475.23398

212.9

[M+K]+

496.16332

204.9

[M+H-H2O]+

440.19742

196.2

[M+HCOO]-

502.19836

221.4

[M+CH3COO]-

516.21401

213.5

[M+Na-2H]-

478.17483

203.3

[M]+

457.19961

205.0

[M]-

457.20071

205.0

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

Chembl353561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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