CID 135537742

100696-26-2

Structural Information

Molecular Formula
C26H22N8O8
SMILES
C1CN(CCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H22N8O8/c35-25(17-13-20(33(39)40)15-21(14-17)34(41)42)28-27-24-22-3-1-2-4-23(22)31(26(24)36)16-29-9-11-30(12-10-29)18-5-7-19(8-6-18)32(37)38/h1-8,13-15,36H,9-12,16H2
InChIKey
YJBLWDJCDUXVLY-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[[4-(4-nitrophenyl)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

574.15607 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.16335 224.8
[M+Na]+ 597.14529 221.0
[M-H]- 573.14879 234.2
[M+NH4]+ 592.18989 221.6
[M+K]+ 613.11923 206.0
[M+H-H2O]+ 557.15333 222.2
[M+HCOO]- 619.15427 242.3
[M+CH3COO]- 633.16992 241.2
[M+Na-2H]- 595.13074 234.8
[M]+ 574.15552 217.4
[M]- 574.15662 217.4
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.