PubChemLite - Chembl176905 (C30H28N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28N4O6/c35-28(33-25(30(38)39)14-20-15-31-23-8-6-18(29(36)37)12-22(20)23)17-7-9-26-24(13-17)32-27(19-10-11-40-16-19)34(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,31H,1-5,14H2,(H,33,35)(H,36,37)(H,38,39)/t25-/m0/s1

InChIKey

NGIPHNNIDBNJIQ-VWLOTQADSA-N

Compound name

3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1H-indole-5-carboxylic 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]+	541.20815	217.7
[M+Na]+	563.19009	220.0
[M-H]-	539.19359	227.1
[M+NH4]+	558.23469	221.0
[M+K]+	579.16403	216.9
[M+H-H2O]+	523.19813	209.6
[M+HCOO]-	585.19907	228.7
[M+CH3COO]-	599.21472	223.2
[M+Na-2H]-	561.17554	211.9
[M]+	540.20032	218.1
[M]-	540.20142	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.20815

217.7

[M+Na]+

563.19009

220.0

[M-H]-

539.19359

227.1

[M+NH4]+

558.23469

221.0

[M+K]+

579.16403

216.9

[M+H-H2O]+

523.19813

209.6

[M+HCOO]-

585.19907

228.7

[M+CH3COO]-

599.21472

223.2

[M+Na-2H]-

561.17554

211.9

[M]+

540.20032

218.1

[M]-

540.20142

218.1

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

Chembl176905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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