CID 5388305

Nsc634664

Structural Information

Molecular Formula
C26H23N6O5
SMILES
CC1=CC=C(C=C1)NC(=O)/C(=N/NC(=O)C[N+]2=CC=CC=C2)/CC(=O)C3=C[N+](=O)C4=CC=CC=C4N3[O-]
InChI
InChI=1S/C26H22N6O5/c1-18-9-11-19(12-10-18)27-26(35)20(28-29-25(34)17-30-13-5-2-6-14-30)15-24(33)23-16-31(36)21-7-3-4-8-22(21)32(23)37/h2-14,16H,15,17H2,1H3,(H-,27,29,34,35)/p+1
InChIKey
PCWNJNUSRAHJDI-UHFFFAOYSA-O
Compound name
(2E)-N-(4-methylphenyl)-4-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-4-oxo-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.173 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.18028 217.1
[M+Na]+ 522.16222 218.3
[M-H]- 498.16572 223.2
[M+NH4]+ 517.20682 217.0
[M+K]+ 538.13616 203.0
[M+H-H2O]+ 482.17026 210.2
[M+HCOO]- 544.17120 233.8
[M+CH3COO]- 558.18685 231.3
[M+Na-2H]- 520.14767 225.4
[M]+ 499.17245 213.5
[M]- 499.17355 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.