CID 3084224

Oxonantenine

Structural Information

Molecular Formula
C19H13NO5
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC5=C(C=C42)OCO5)OC
InChI
InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3
InChIKey
NFDVJYPMLVMXRR-UHFFFAOYSA-N
Compound name
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

335.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08666 173.0
[M+Na]+ 358.06860 184.2
[M-H]- 334.07210 180.4
[M+NH4]+ 353.11320 189.0
[M+K]+ 374.04254 182.3
[M+H-H2O]+ 318.07664 164.9
[M+HCOO]- 380.07758 188.5
[M+CH3COO]- 394.09323 185.2
[M+Na-2H]- 356.05405 180.0
[M]+ 335.07883 181.2
[M]- 335.07993 181.2
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

patents stripe