CID 470418

8-oxocanadine

Structural Information

Molecular Formula
C20H19NO5
SMILES
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC
InChI
InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3
InChIKey
DESORMZUMYIKSG-UHFFFAOYSA-N
Compound name
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

353.1263 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 178.8
[M+Na]+ 376.11552 187.5
[M-H]- 352.11902 185.6
[M+NH4]+ 371.16012 193.5
[M+K]+ 392.08946 185.5
[M+H-H2O]+ 336.12356 170.5
[M+HCOO]- 398.12450 190.9
[M+CH3COO]- 412.14015 189.4
[M+Na-2H]- 374.10097 182.8
[M]+ 353.12575 182.5
[M]- 353.12685 182.5
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.