PubChemLite - Chembl401033 (C33H26N4O3)

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=C5)C6=CC=CC=C6

InChI

InChI=1S/C33H26N4O3/c1-40-33(39)29(19-24-20-34-26-15-9-8-14-25(24)26)37-32(38)23-16-17-27-28(18-23)36-31(22-12-6-3-7-13-22)30(35-27)21-10-4-2-5-11-21/h2-18,20,29,34H,19H2,1H3,(H,37,38)/t29-/m0/s1

InChIKey

ORQFIFFPKNFCCM-LJAQVGFWSA-N

Compound name

methyl (2S)-2-[(2,3-diphenylquinoxaline-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]+	527.20778	225.6
[M+Na]+	549.18972	229.9
[M-H]-	525.19322	234.5
[M+NH4]+	544.23432	227.8
[M+K]+	565.16366	221.7
[M+H-H2O]+	509.19776	211.8
[M+HCOO]-	571.19870	239.8
[M+CH3COO]-	585.21435	230.7
[M+Na-2H]-	547.17517	226.9
[M]+	526.19995	225.9
[M]-	526.20105	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20778

225.6

[M+Na]+

549.18972

229.9

[M-H]-

525.19322

234.5

[M+NH4]+

544.23432

227.8

[M+K]+

565.16366

221.7

[M+H-H2O]+

509.19776

211.8

[M+HCOO]-

571.19870

239.8

[M+CH3COO]-

585.21435

230.7

[M+Na-2H]-

547.17517

226.9

[M]+

526.19995

225.9

[M]-

526.20105

225.9

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

Chembl401033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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