PubChemLite - Chembl1085440 (C29H28N4O4S)

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=CSC=C6

InChI

InChI=1S/C29H28N4O4S/c34-21-7-8-23-22(14-21)19(15-30-23)13-25(29(36)37)32-28(35)17-6-9-26-24(12-17)31-27(18-10-11-38-16-18)33(26)20-4-2-1-3-5-20/h6-12,14-16,20,25,30,34H,1-5,13H2,(H,32,35)(H,36,37)/t25-/m0/s1

InChIKey

ASLZCBIIUIAPEE-VWLOTQADSA-N

Compound name

(2S)-2-[(1-cyclohexyl-2-thiophen-3-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]+	529.19038	216.9
[M+Na]+	551.17232	221.6
[M-H]-	527.17582	225.9
[M+NH4]+	546.21692	223.7
[M+K]+	567.14626	215.8
[M+H-H2O]+	511.18036	210.4
[M+HCOO]-	573.18130	226.0
[M+CH3COO]-	587.19695	223.0
[M+Na-2H]-	549.15777	211.4
[M]+	528.18255	218.4
[M]-	528.18365	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19038

216.9

[M+Na]+

551.17232

221.6

[M-H]-

527.17582

225.9

[M+NH4]+

546.21692

223.7

[M+K]+

567.14626

215.8

[M+H-H2O]+

511.18036

210.4

[M+HCOO]-

573.18130

226.0

[M+CH3COO]-

587.19695

223.0

[M+Na-2H]-

549.15777

211.4

[M]+

528.18255

218.4

[M]-

528.18365

218.4

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

Chembl1085440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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