CID 5716900

(9r,13r)-1a,1b-dihomo-jasmonic acid

Structural Information

Molecular Formula
C14H22O3
SMILES
CC/C=C\C[C@@H]1[C@@H](CCC1=O)CCCC(=O)O
InChI
InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1
InChIKey
LVQJNKFFJNUFNY-OPVGQWETSA-N
Compound name
4-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

238.15689 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.164166 158.6
[M+Na]+ 261.146108 163.8
[M-H]- 237.149614 159.9
[M+NH4]+ 256.190713 177.5
[M+K]+ 277.120048 160.4
[M+H-H2O]+ 221.154150 153.2
[M+HCOO]- 283.155091 178.0
[M+CH3COO]- 297.170741 190.6
[M+Na-2H]- 259.131556 157.0
[M]+ 238.15634142 158.5
[M]- 238.15743858 158.5
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

patents stripe