CID 509483

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

Structural Information

Molecular Formula
C23H20N4O5
SMILES
C1=CC=C2C(=C1)N=C(C3=CC=CN23)NC4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C23H20N4O5/c28-20(29)12-11-17(23(31)32)26-22(30)14-7-9-15(10-8-14)24-21-19-6-3-13-27(19)18-5-2-1-4-16(18)25-21/h1-10,13,17H,11-12H2,(H,24,25)(H,26,30)(H,28,29)(H,31,32)
InChIKey
NRKWTCXROUKREE-UHFFFAOYSA-N
Compound name
2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.14337 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15065 196.6
[M+Na]+ 455.13259 200.9
[M-H]- 431.13609 200.3
[M+NH4]+ 450.17719 204.2
[M+K]+ 471.10653 196.7
[M+H-H2O]+ 415.14063 187.1
[M+HCOO]- 477.14157 213.2
[M+CH3COO]- 491.15722 230.1
[M+Na-2H]- 453.11804 199.3
[M]+ 432.14282 198.2
[M]- 432.14392 198.2
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.