PubChemLite - Nsc688810 (C28H32N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3N=C2C(=O)OCC

InChI

InChI=1S/C28H32N4O7/c1-4-37-23(33)16-15-22(27(35)38-5-2)32-26(34)19-13-11-18(12-14-19)17-29-25-24(28(36)39-6-3)30-20-9-7-8-10-21(20)31-25/h7-14,22H,4-6,15-17H2,1-3H3,(H,29,31)(H,32,34)

InChIKey

GPMILDVFCMXSGX-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[(3-ethoxycarbonylquinoxalin-2-yl)amino]methyl]benzoyl]amino]pentanedioate

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]+	537.23438	227.5
[M+Na]+	559.21632	228.1
[M-H]-	535.21982	230.8
[M+NH4]+	554.26092	229.0
[M+K]+	575.19026	226.5
[M+H-H2O]+	519.22436	215.2
[M+HCOO]-	581.22530	242.9
[M+CH3COO]-	595.24095	253.8
[M+Na-2H]-	557.20177	226.3
[M]+	536.22655	234.2
[M]-	536.22765	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23438

227.5

[M+Na]+

559.21632

228.1

[M-H]-

535.21982

230.8

[M+NH4]+

554.26092

229.0

[M+K]+

575.19026

226.5

[M+H-H2O]+

519.22436

215.2

[M+HCOO]-

581.22530

242.9

[M+CH3COO]-

595.24095

253.8

[M+Na-2H]-

557.20177

226.3

[M]+

536.22655

234.2

[M]-

536.22765

234.2

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

Nsc688810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe