PubChemLite - Chembl366574 (C31H30N4O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H30N4O7/c36-28(37)17-42-22-7-8-24-23(14-22)20(15-32-24)13-26(31(39)40)34-30(38)18-6-9-27-25(12-18)33-29(19-10-11-41-16-19)35(27)21-4-2-1-3-5-21/h6-12,14-16,21,26,32H,1-5,13,17H2,(H,34,38)(H,36,37)(H,39,40)/t26-/m0/s1

InChIKey

ISZHARSXKHHLKL-SANMLTNESA-N

Compound name

(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic 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]+	571.21868	222.6
[M+Na]+	593.20062	223.9
[M-H]-	569.20412	231.8
[M+NH4]+	588.24522	224.4
[M+K]+	609.17456	221.7
[M+H-H2O]+	553.20866	214.3
[M+HCOO]-	615.20960	233.3
[M+CH3COO]-	629.22525	227.4
[M+Na-2H]-	591.18607	216.8
[M]+	570.21085	224.5
[M]-	570.21195	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.21868

222.6

[M+Na]+

593.20062

223.9

[M-H]-

569.20412

231.8

[M+NH4]+

588.24522

224.4

[M+K]+

609.17456

221.7

[M+H-H2O]+

553.20866

214.3

[M+HCOO]-

615.20960

233.3

[M+CH3COO]-

629.22525

227.4

[M+Na-2H]-

591.18607

216.8

[M]+

570.21085

224.5

[M]-

570.21195

224.5

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

Chembl366574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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