CID 505782

Schembl4593450

Structural Information

Molecular Formula
C17H11N3O4
SMILES
CCOC(=O)C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=CC=N4)C2=O
InChI
InChI=1S/C17H11N3O4/c1-2-24-17(23)9-5-6-12-11(8-9)13(21)15-19-14-10(4-3-7-18-14)16(22)20(12)15/h3-8H,2H2,1H3
InChIKey
LEQQOARDEVZVCM-UHFFFAOYSA-N
Compound name
ethyl 9,17-dioxo-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-14-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

321.07495 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08223 172.2
[M+Na]+ 344.06417 184.3
[M-H]- 320.06767 175.8
[M+NH4]+ 339.10877 187.3
[M+K]+ 360.03811 179.2
[M+H-H2O]+ 304.07221 163.2
[M+HCOO]- 366.07315 190.1
[M+CH3COO]- 380.08880 183.8
[M+Na-2H]- 342.04962 177.5
[M]+ 321.07440 178.0
[M]- 321.07550 178.0
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

patents stripe