PubChemLite - Chembl367430 (C30H29N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CC=N6

InChI

InChI=1S/C30H29N5O4/c36-21-10-11-23-22(16-21)19(17-32-23)15-26(30(38)39)34-29(37)18-9-12-27-25(14-18)33-28(24-8-4-5-13-31-24)35(27)20-6-2-1-3-7-20/h4-5,8-14,16-17,20,26,32,36H,1-3,6-7,15H2,(H,34,37)(H,38,39)/t26-/m0/s1

InChIKey

MEZMMRWPFKWMJY-SANMLTNESA-N

Compound name

(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)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]+	524.22928	216.9
[M+Na]+	546.21122	220.1
[M-H]-	522.21472	223.4
[M+NH4]+	541.25582	219.0
[M+K]+	562.18516	212.9
[M+H-H2O]+	506.21926	205.7
[M+HCOO]-	568.22020	226.8
[M+CH3COO]-	582.23585	221.4
[M+Na-2H]-	544.19667	214.3
[M]+	523.22145	214.4
[M]-	523.22255	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22928

216.9

[M+Na]+

546.21122

220.1

[M-H]-

522.21472

223.4

[M+NH4]+

541.25582

219.0

[M+K]+

562.18516

212.9

[M+H-H2O]+

506.21926

205.7

[M+HCOO]-

568.22020

226.8

[M+CH3COO]-

582.23585

221.4

[M+Na-2H]-

544.19667

214.3

[M]+

523.22145

214.4

[M]-

523.22255

214.4

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

Chembl367430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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