CID 131752722

Pandamarilactone 32

Structural Information

Molecular Formula
C18H21NO3
SMILES
CC1=C/C(=C\CCCN2CCCC3=C2CC(=C)C3=O)/OC1=O
InChI
InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+
InChIKey
SIAHQINCBBSLKV-MKMNVTDBSA-N
Compound name
6-methylidene-1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]-2,3,4,7-tetrahydrocyclopenta[b]pyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 172.0
[M+Na]+ 322.141348 179.7
[M-H]- 298.144854 178.7
[M+NH4]+ 317.185953 189.5
[M+K]+ 338.115288 175.3
[M+H-H2O]+ 282.149390 166.0
[M+HCOO]- 344.150331 189.7
[M+CH3COO]- 358.165981 204.1
[M+Na-2H]- 320.126796 169.1
[M]+ 299.15158142 171.6
[M]- 299.15267858 171.6
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.