CID 3032488

Akos000636588

Structural Information

Molecular Formula
C26H16N4O4
SMILES
C1=CC=C(C=C1)/C/2=C\3/C(=N/C(=C/4\C(=N2)C=CC(=C4)[N+](=O)[O-])/C5=CC=CC=C5)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C26H16N4O4/c31-29(32)19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)27-24-14-12-20(30(33)34)16-22(24)26(28-23)18-9-5-2-6-10-18/h1-16H/b25-21-,26-22-,27-24?,27-25?,28-23?,28-26?
InChIKey
DMGTVRNISVAMGN-YZHPWRIUSA-N
Compound name
(6Z,12Z)-2,8-dinitro-6,12-diphenylbenzo[c][1,5]benzodiazocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11716 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12444 179.3
[M+Na]+ 471.10638 183.0
[M-H]- 447.10988 183.3
[M+NH4]+ 466.15098 181.4
[M+K]+ 487.08032 177.2
[M+H-H2O]+ 431.11442 175.7
[M+HCOO]- 493.11536 188.4
[M+CH3COO]- 507.13101 239.5
[M+Na-2H]- 469.09183 182.1
[M]+ 448.11661 178.6
[M]- 448.11771 178.6
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.