CID 177744

Dicentrinone

Structural Information

Molecular Formula
C19H13NO5
SMILES
COC1=C(C=C2C(=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)OC
InChI
InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3
InChIKey
NEQVOBXBOFZEMR-UHFFFAOYSA-N
Compound name
16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
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