CID 131751809

(+)-pandamarilactonine a

Structural Information

Molecular Formula
C18H23NO4
SMILES
CC1=CC(OC1=O)C2CCCN2CCC/C=C\3/C=C(C(=O)O3)C
InChI
InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/b14-6-
InChIKey
HSICZNIIIPFAAO-NSIKDUERSA-N
Compound name
(5Z)-3-methyl-5-[4-[2-(4-methyl-5-oxo-2H-furan-2-yl)pyrrolidin-1-yl]butylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.169996 175.8
[M+Na]+ 340.151938 182.7
[M-H]- 316.155444 185.8
[M+NH4]+ 335.196543 191.7
[M+K]+ 356.125878 181.1
[M+H-H2O]+ 300.159980 170.8
[M+HCOO]- 362.160921 194.9
[M+CH3COO]- 376.176571 205.9
[M+Na-2H]- 338.137386 170.9
[M]+ 317.16217142 177.8
[M]- 317.16326858 177.8
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.