CID 135537746

100757-04-8

Structural Information

Molecular Formula
C26H23N7O6
SMILES
C1CN(CCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C26H23N7O6/c34-25(18-14-20(32(36)37)16-21(15-18)33(38)39)28-27-24-22-8-4-5-9-23(22)31(26(24)35)17-29-10-12-30(13-11-29)19-6-2-1-3-7-19/h1-9,14-16,35H,10-13,17H2
InChIKey
HYRGICUDTJQHAP-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.17096 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.17824 217.6
[M+Na]+ 552.16018 216.9
[M-H]- 528.16368 227.9
[M+NH4]+ 547.20478 217.7
[M+K]+ 568.13412 204.4
[M+H-H2O]+ 512.16822 211.7
[M+HCOO]- 574.16916 236.7
[M+CH3COO]- 588.18481 239.9
[M+Na-2H]- 550.14563 225.3
[M]+ 529.17041 212.5
[M]- 529.17151 212.5
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.