CID 46854647

Chembl5272786

Structural Information

Molecular Formula
C19H10N2O4
SMILES
COC(=O)C1=CC2=C(O1)C3=NC=CC4=C3C(=NC5=CC=CC=C45)C2=O
InChI
InChI=1S/C19H10N2O4/c1-24-19(23)13-8-11-17(22)15-14-10(6-7-20-16(14)18(11)25-13)9-4-2-3-5-12(9)21-15/h2-8H,1H3
InChIKey
GLQGTGZBHNQVDM-UHFFFAOYSA-N
Compound name
methyl 2-oxo-6-oxa-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.06406 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07134 173.0
[M+Na]+ 353.05328 185.1
[M-H]- 329.05678 178.8
[M+NH4]+ 348.09788 188.9
[M+K]+ 369.02722 181.0
[M+H-H2O]+ 313.06132 163.9
[M+HCOO]- 375.06226 190.0
[M+CH3COO]- 389.07791 185.0
[M+Na-2H]- 351.03873 180.7
[M]+ 330.06351 180.6
[M]- 330.06461 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.