CID 101417752

Methyl 3-epi-4,5-didehydrojasmonate

Structural Information

Molecular Formula
C13H18O3
SMILES
CC/C=C\C[C@@H]1[C@@H](C=CC1=O)CC(=O)OC
InChI
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1
InChIKey
RRZQRPDFHNQSJD-NRFYAWERSA-N
Compound name
methyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.5
[M+Na]+ 245.114818 158.7
[M-H]- 221.118324 154.9
[M+NH4]+ 240.159423 172.0
[M+K]+ 261.088758 156.3
[M+H-H2O]+ 205.122860 146.1
[M+HCOO]- 267.123801 174.3
[M+CH3COO]- 281.139451 189.1
[M+Na-2H]- 243.100266 151.9
[M]+ 222.12505142 154.4
[M]- 222.12614858 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.