PubChemLite - Chembl399009 (C32H24N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N=C2C6=CC=CC=C6

InChI

InChI=1S/C32H24N4O3/c37-31(36-28(32(38)39)18-23-19-33-25-14-8-7-13-24(23)25)22-15-16-26-27(17-22)35-30(21-11-5-2-6-12-21)29(34-26)20-9-3-1-4-10-20/h1-17,19,28,33H,18H2,(H,36,37)(H,38,39)/t28-/m0/s1

InChIKey

ORRSKOUUNMOJAY-NDEPHWFRSA-N

Compound name

(2S)-2-[(2,3-diphenylquinoxaline-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]+	513.19208	219.5
[M+Na]+	535.17402	223.9
[M-H]-	511.17752	227.5
[M+NH4]+	530.21862	221.7
[M+K]+	551.14796	215.3
[M+H-H2O]+	495.18206	206.5
[M+HCOO]-	557.18300	232.8
[M+CH3COO]-	571.19865	224.7
[M+Na-2H]-	533.15947	221.4
[M]+	512.18425	218.2
[M]-	512.18535	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.19208

219.5

[M+Na]+

535.17402

223.9

[M-H]-

511.17752

227.5

[M+NH4]+

530.21862

221.7

[M+K]+

551.14796

215.3

[M+H-H2O]+

495.18206

206.5

[M+HCOO]-

557.18300

232.8

[M+CH3COO]-

571.19865

224.7

[M+Na-2H]-

533.15947

221.4

[M]+

512.18425

218.2

[M]-

512.18535

218.2

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

Chembl399009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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