CID 5484948

5,9,14,18-anthrazinetetrone, 6,15-dihydro-8-hydroxy-

Structural Information

Molecular Formula
C28H14N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C6C(=C(C=C5N4)O)C(=O)C7=CC=CC=C7C6=O
InChI
InChI=1S/C28H14N2O5/c31-19-11-18-24(22-21(19)27(34)14-7-3-4-8-15(14)28(22)35)29-17-10-9-16-20(23(17)30-18)26(33)13-6-2-1-5-12(13)25(16)32/h1-11,29-31H
InChIKey
IXSRYWSRXKVPPA-UHFFFAOYSA-N
Compound name
14-hydroxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,6,8,10,13,15,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.09027 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09755 208.6
[M+Na]+ 481.07949 223.0
[M-H]- 457.08299 213.4
[M+NH4]+ 476.12409 217.7
[M+K]+ 497.05343 213.8
[M+H-H2O]+ 441.08753 195.3
[M+HCOO]- 503.08847 220.7
[M+CH3COO]- 517.10412 216.8
[M+Na-2H]- 479.06494 218.1
[M]+ 458.08972 213.6
[M]- 458.09082 213.6
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.