PubChemLite - 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]benzoyl]amino]pentanedioic acid (C24H19F3N4O5)

Structural Information

Molecular Formula

SMILES

C1=CN2C3=C(C=C(C=C3)C(F)(F)F)N=C(C2=C1)NC4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C24H19F3N4O5/c25-24(26,27)14-5-9-18-17(12-14)29-21(19-2-1-11-31(18)19)28-15-6-3-13(4-7-15)22(34)30-16(23(35)36)8-10-20(32)33/h1-7,9,11-12,16H,8,10H2,(H,28,29)(H,30,34)(H,32,33)(H,35,36)

InChIKey

OKTBEQQZQQPECB-UHFFFAOYSA-N

Compound name

2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]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]+	501.13805	210.5
[M+Na]+	523.11999	215.7
[M-H]-	499.12349	210.6
[M+NH4]+	518.16459	215.6
[M+K]+	539.09393	210.8
[M+H-H2O]+	483.12803	199.1
[M+HCOO]-	545.12897	221.9
[M+CH3COO]-	559.14462	241.8
[M+Na-2H]-	521.10544	211.6
[M]+	500.13022	209.3
[M]-	500.13132	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13805

210.5

[M+Na]+

523.11999

215.7

[M-H]-

499.12349

210.6

[M+NH4]+

518.16459

215.6

[M+K]+

539.09393

210.8

[M+H-H2O]+

483.12803

199.1

[M+HCOO]-

545.12897

221.9

[M+CH3COO]-

559.14462

241.8

[M+Na-2H]-

521.10544

211.6

[M]+

500.13022

209.3

[M]-

500.13132

209.3

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

2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]benzoyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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