CID 509486

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

Structural Information

Molecular Formula
C24H21N3O6
SMILES
C1=CC=C2C(=C1)N=C(C3=CC=CN23)COC4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C24H21N3O6/c28-22(29)12-11-18(24(31)32)26-23(30)15-7-9-16(10-8-15)33-14-19-21-6-3-13-27(21)20-5-2-1-4-17(20)25-19/h1-10,13,18H,11-12,14H2,(H,26,30)(H,28,29)(H,31,32)
InChIKey
UMKPSUQUAAKVFR-UHFFFAOYSA-N
Compound name
2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.14304 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15032 201.6
[M+Na]+ 470.13226 205.9
[M-H]- 446.13576 205.0
[M+NH4]+ 465.17686 208.7
[M+K]+ 486.10620 202.1
[M+H-H2O]+ 430.14030 191.8
[M+HCOO]- 492.14124 216.8
[M+CH3COO]- 506.15689 229.8
[M+Na-2H]- 468.11771 202.9
[M]+ 447.14249 205.3
[M]- 447.14359 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.