PubChemLite - Chembl266152 (C31H24N6O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CC=N5)C6=CC=CC=N6

InChI

InChI=1S/C31H24N6O3/c1-40-31(39)27(17-20-18-34-22-9-3-2-8-21(20)22)37-30(38)19-12-13-23-26(16-19)36-29(25-11-5-7-15-33-25)28(35-23)24-10-4-6-14-32-24/h2-16,18,27,34H,17H2,1H3,(H,37,38)/t27-/m0/s1

InChIKey

QFEZXGKONPVCJX-MHZLTWQESA-N

Compound name

methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

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]+	529.19828	222.8
[M+Na]+	551.18022	227.9
[M-H]-	527.18372	229.7
[M+NH4]+	546.22482	222.3
[M+K]+	567.15416	219.3
[M+H-H2O]+	511.18826	208.3
[M+HCOO]-	573.18920	235.0
[M+CH3COO]-	587.20485	227.4
[M+Na-2H]-	549.16567	225.8
[M]+	528.19045	223.5
[M]-	528.19155	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19828

222.8

[M+Na]+

551.18022

227.9

[M-H]-

527.18372

229.7

[M+NH4]+

546.22482

222.3

[M+K]+

567.15416

219.3

[M+H-H2O]+

511.18826

208.3

[M+HCOO]-

573.18920

235.0

[M+CH3COO]-

587.20485

227.4

[M+Na-2H]-

549.16567

225.8

[M]+

528.19045

223.5

[M]-

528.19155

223.5

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

Chembl266152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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