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]+ 300.15941 172.0
[M+Na]+ 322.14135 179.7
[M-H]- 298.14485 178.7
[M+NH4]+ 317.18595 189.5
[M+K]+ 338.11529 175.3
[M+H-H2O]+ 282.14939 166.0
[M+HCOO]- 344.15033 189.7
[M+CH3COO]- 358.16598 204.1
[M+Na-2H]- 320.12680 169.1
[M]+ 299.15158 171.6
[M]- 299.15268 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.