PubChemLite - 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid (C25H20F3N3O6)

Structural Information

Molecular Formula

SMILES

C1=CN2C3=C(C=C(C=C3)C(F)(F)F)N=C(C2=C1)COC4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C25H20F3N3O6/c26-25(27,28)15-5-9-21-18(12-15)29-19(20-2-1-11-31(20)21)13-37-16-6-3-14(4-7-16)23(34)30-17(24(35)36)8-10-22(32)33/h1-7,9,11-12,17H,8,10,13H2,(H,30,34)(H,32,33)(H,35,36)

InChIKey

VLZKKQRVRCNHPR-UHFFFAOYSA-N

Compound name

2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]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]+	516.13771	215.5
[M+Na]+	538.11965	220.8
[M-H]-	514.12315	215.4
[M+NH4]+	533.16425	220.1
[M+K]+	554.09359	216.3
[M+H-H2O]+	498.12769	203.9
[M+HCOO]-	560.12863	225.6
[M+CH3COO]-	574.14428	241.4
[M+Na-2H]-	536.10510	215.4
[M]+	515.12988	216.5
[M]-	515.13098	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13771

215.5

[M+Na]+

538.11965

220.8

[M-H]-

514.12315

215.4

[M+NH4]+

533.16425

220.1

[M+K]+

554.09359

216.3

[M+H-H2O]+

498.12769

203.9

[M+HCOO]-

560.12863

225.6

[M+CH3COO]-

574.14428

241.4

[M+Na-2H]-

536.10510

215.4

[M]+

515.12988

216.5

[M]-

515.13098

216.5

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]methoxy]benzoyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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