CID 500430

7-oxohernagine

Structural Information

Molecular Formula
C19H15NO5
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=C2C(=C(C=C4)O)OC)OC
InChI
InChI=1S/C19H15NO5/c1-23-12-8-9-6-7-20-16-13(9)15(19(12)25-3)14-10(17(16)22)4-5-11(21)18(14)24-2/h4-8,21H,1-3H3
InChIKey
LCDNFJJWLKOWBV-UHFFFAOYSA-N
Compound name
4-hydroxy-3,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.09503 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10231 177.1
[M+Na]+ 360.08425 188.0
[M-H]- 336.08775 181.0
[M+NH4]+ 355.12885 192.5
[M+K]+ 376.05819 184.2
[M+H-H2O]+ 320.09229 168.2
[M+HCOO]- 382.09323 193.7
[M+CH3COO]- 396.10888 214.6
[M+Na-2H]- 358.06970 183.4
[M]+ 337.09448 184.6
[M]- 337.09558 184.6
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.