CID 113345

5,9,14,18-anthrazinetetrone, 8,17-dichloro-

Structural Information

Molecular Formula
C28H10Cl2N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=NC5=CC(=C6C(=C5N=C4C=C3Cl)C(=O)C7=CC=CC=C7C6=O)Cl
InChI
InChI=1S/C28H10Cl2N2O4/c29-15-9-17-23(21-19(15)25(33)11-5-1-3-7-13(11)27(21)35)31-18-10-16(30)20-22(24(18)32-17)28(36)14-8-4-2-6-12(14)26(20)34/h1-10H
InChIKey
JAIRGHUPRWZVNI-UHFFFAOYSA-N
Compound name
14,29-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6,8,10,14,16,18,21,23,25,28-tridecaene-5,12,20,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.00177 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.00905 216.9
[M+Na]+ 530.99099 234.7
[M-H]- 506.99449 224.2
[M+NH4]+ 526.03559 227.7
[M+K]+ 546.96493 225.8
[M+H-H2O]+ 490.99903 203.5
[M+HCOO]- 552.99997 224.2
[M+CH3COO]- 567.01562 226.2
[M+Na-2H]- 528.97644 224.9
[M]+ 508.00122 229.7
[M]- 508.00232 229.7
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.