PubChemLite - Nsc688812 (C29H31F3N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)OCC

InChI

InChI=1S/C29H31F3N4O7/c1-4-41-23(37)14-13-21(27(39)42-5-2)36-26(38)18-9-7-17(8-10-18)16-33-25-24(28(40)43-6-3)34-20-12-11-19(29(30,31)32)15-22(20)35-25/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,33,35)(H,36,38)

InChIKey

KHNIBIUBGXNNDL-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[[3-ethoxycarbonyl-7-(trifluoromethyl)quinoxalin-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]+	605.22178	241.0
[M+Na]+	627.20372	242.7
[M-H]-	603.20722	240.8
[M+NH4]+	622.24832	240.1
[M+K]+	643.17766	240.4
[M+H-H2O]+	587.21176	226.8
[M+HCOO]-	649.21270	251.3
[M+CH3COO]-	663.22835	265.1
[M+Na-2H]-	625.18917	238.4
[M]+	604.21395	244.8
[M]-	604.21505	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.22178

241.0

[M+Na]+

627.20372

242.7

[M-H]-

603.20722

240.8

[M+NH4]+

622.24832

240.1

[M+K]+

643.17766

240.4

[M+H-H2O]+

587.21176

226.8

[M+HCOO]-

649.21270

251.3

[M+CH3COO]-

663.22835

265.1

[M+Na-2H]-

625.18917

238.4

[M]+

604.21395

244.8

[M]-

604.21505

244.8

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

Nsc688812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe