PubChemLite - Chembl442422 (C30H22N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CC=N5)C6=CC=CC=N6

InChI

InChI=1S/C30H22N6O3/c37-29(36-26(30(38)39)16-19-17-33-21-8-2-1-7-20(19)21)18-11-12-22-25(15-18)35-28(24-10-4-6-14-32-24)27(34-22)23-9-3-5-13-31-23/h1-15,17,26,33H,16H2,(H,36,37)(H,38,39)/t26-/m0/s1

InChIKey

FRPXYNTWDOKHSJ-SANMLTNESA-N

Compound name

(2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(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]+	515.18263	217.0
[M+Na]+	537.16457	222.1
[M-H]-	513.16807	222.9
[M+NH4]+	532.20917	216.4
[M+K]+	553.13851	213.1
[M+H-H2O]+	497.17261	203.2
[M+HCOO]-	559.17355	228.2
[M+CH3COO]-	573.18920	221.6
[M+Na-2H]-	535.15002	220.5
[M]+	514.17480	216.0
[M]-	514.17590	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.18263

217.0

[M+Na]+

537.16457

222.1

[M-H]-

513.16807

222.9

[M+NH4]+

532.20917

216.4

[M+K]+

553.13851

213.1

[M+H-H2O]+

497.17261

203.2

[M+HCOO]-

559.17355

228.2

[M+CH3COO]-

573.18920

221.6

[M+Na-2H]-

535.15002

220.5

[M]+

514.17480

216.0

[M]-

514.17590

216.0

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

Chembl442422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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