CID 57376709

Dinitroviolanthrene-5,10-dione

Structural Information

Molecular Formula
C34H14N2O6
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=C(C8=O)C=CC(=C9[N+](=O)[O-])[N+](=O)[O-])C2=O
InChI
InChI=1S/C34H14N2O6/c37-33-21-4-2-1-3-15(21)16-5-6-17-18-7-10-22-30-24(12-9-20(28(18)30)19-8-11-23(33)29(16)27(17)19)34(38)25-13-14-26(35(39)40)32(31(22)25)36(41)42/h1-14H
InChIKey
RKKHXNCOWUVEPN-UHFFFAOYSA-N
Compound name
7,8-dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.0852 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.09248 226.3
[M+Na]+ 569.07442 247.6
[M+NH4]+ 564.11902 236.4
[M+K]+ 585.04836 239.1
[M-H]- 545.07792 235.4
[M+Na-2H]- 567.05987 229.1
[M]+ 546.08465 232.4
[M]- 546.08575 232.4
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.