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]+ 294.14885 168.1
[M+Na]+ 316.13079 179.7
[M-H]- 292.13429 176.2
[M+NH4]+ 311.17539 188.7
[M+K]+ 332.10473 174.4
[M+H-H2O]+ 276.13883 162.2
[M+HCOO]- 338.13977 187.4
[M+CH3COO]- 352.15542 181.1
[M+Na-2H]- 314.11624 170.4
[M]+ 293.14102 170.5
[M]- 293.14212 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.