PubChemLite - Nsc688813 (C23H19F3N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C23H19F3N4O7/c24-23(25,26)13-5-6-14-16(9-13)29-19(18(28-14)22(36)37)27-10-11-1-3-12(4-2-11)20(33)30-15(21(34)35)7-8-17(31)32/h1-6,9,15H,7-8,10H2,(H,27,29)(H,30,33)(H,31,32)(H,34,35)(H,36,37)

InChIKey

BZUKCYDBVVLSEX-UHFFFAOYSA-N

Compound name

2-[[4-[[[3-carboxy-7-(trifluoromethyl)quinoxalin-2-yl]amino]methyl]benzoyl]amino]pentanedioic 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]+	521.12788	212.5
[M+Na]+	543.10982	215.4
[M-H]-	519.11332	209.5
[M+NH4]+	538.15442	212.8
[M+K]+	559.08376	212.3
[M+H-H2O]+	503.11786	200.4
[M+HCOO]-	565.11880	220.5
[M+CH3COO]-	579.13445	244.7
[M+Na-2H]-	541.09527	211.7
[M]+	520.12005	209.5
[M]-	520.12115	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12788

212.5

[M+Na]+

543.10982

215.4

[M-H]-

519.11332

209.5

[M+NH4]+

538.15442

212.8

[M+K]+

559.08376

212.3

[M+H-H2O]+

503.11786

200.4

[M+HCOO]-

565.11880

220.5

[M+CH3COO]-

579.13445

244.7

[M+Na-2H]-

541.09527

211.7

[M]+

520.12005

209.5

[M]-

520.12115

209.5

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

Nsc688813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe