CID 11415143

Citridone a

Structural Information

Molecular Formula
C19H19NO2
SMILES
C[C@H]1[C@@H]2C3=C(C(=CNC3=O)C4=CC=CC=C4)O[C@@]2(C=C1C)C
InChI
InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1
InChIKey
XFLJBHHWXWWOOI-SMNXXWJPSA-N
Compound name
(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

293.14157 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.148846 168.1
[M+Na]+ 316.130788 179.7
[M-H]- 292.134294 176.2
[M+NH4]+ 311.175393 188.7
[M+K]+ 332.104728 174.4
[M+H-H2O]+ 276.138830 162.2
[M+HCOO]- 338.139771 187.4
[M+CH3COO]- 352.155421 181.1
[M+Na-2H]- 314.116236 170.4
[M]+ 293.14102142 170.5
[M]- 293.14211858 170.5
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.