CID 5387512

Nsc624414

Structural Information

Molecular Formula
C30H19N5O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC(=N4)/C(=C/C5=CC(=CC=C5)[N+](=O)[O-])/NC(=O)C6=CC=C(C=C6)N
InChI
InChI=1S/C30H19N5O5/c31-18-10-8-17(9-11-18)30(38)33-24(15-16-4-3-5-19(14-16)35(39)40)29-32-23-13-12-22-25(26(23)34-29)28(37)21-7-2-1-6-20(21)27(22)36/h1-15H,31H2,(H,32,34)(H,33,38)/b24-15-
InChIKey
JIJBKSPGDRDYFX-IWIPYMOSSA-N
Compound name
4-amino-N-[(Z)-1-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.14588 218.9
[M+Na]+ 552.12782 222.4
[M-H]- 528.13132 227.1
[M+NH4]+ 547.17242 222.2
[M+K]+ 568.10176 211.3
[M+H-H2O]+ 512.13586 211.0
[M+HCOO]- 574.13680 234.7
[M+CH3COO]- 588.15245 245.2
[M+Na-2H]- 550.11327 223.6
[M]+ 529.13805 215.5
[M]- 529.13915 215.5
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.