CID 13302402

1h,4h,9h-pyrano(3,4,5-de)pyrimido(1,2-b)isoquinoline-10-carboxylic acid, 5,6-dihydro-1,9-dioxo-, ethyl ester

Structural Information

Molecular Formula
C17H14N2O5
SMILES
CCOC(=O)C1=CN=C2C3=C4C(=CN2C1=O)CCCC4=COC3=O
InChI
InChI=1S/C17H14N2O5/c1-2-23-16(21)11-6-18-14-13-12-9(7-19(14)15(11)20)4-3-5-10(12)8-24-17(13)22/h6-8H,2-5H2,1H3
InChIKey
VXLZLSCBRBFQMF-UHFFFAOYSA-N
Compound name
ethyl 6,16-dioxo-15-oxa-3,7-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,8,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09027 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09755 171.1
[M+Na]+ 349.07949 182.2
[M-H]- 325.08299 175.4
[M+NH4]+ 344.12409 184.4
[M+K]+ 365.05343 179.3
[M+H-H2O]+ 309.08753 161.3
[M+HCOO]- 371.08847 187.2
[M+CH3COO]- 385.10412 182.6
[M+Na-2H]- 347.06494 179.5
[M]+ 326.08972 178.0
[M]- 326.09082 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

No patent data available for this compound.