CID 135537743

100696-27-3

Structural Information

Molecular Formula
C27H25N7O6
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CN3C4=CC=CC=C4C(=C3O)N=NC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C27H25N7O6/c1-18-5-4-6-20(13-18)31-11-9-30(10-12-31)17-32-24-8-3-2-7-23(24)25(27(32)36)28-29-26(35)19-14-21(33(37)38)16-22(15-19)34(39)40/h2-8,13-16,36H,9-12,17H2,1H3
InChIKey
GLTKDPPGDJYPHJ-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.18665 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.19393 223.7
[M+Na]+ 566.17587 223.3
[M-H]- 542.17937 234.1
[M+NH4]+ 561.22047 223.4
[M+K]+ 582.14981 210.7
[M+H-H2O]+ 526.18391 217.8
[M+HCOO]- 588.18485 242.3
[M+CH3COO]- 602.20050 243.8
[M+Na-2H]- 564.16132 230.1
[M]+ 543.18610 219.2
[M]- 543.18720 219.2
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.