CID 42603289

An 11-hydroxyjasmonate

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CC(/C=C\CC1C(CCC1=O)CC(=O)O)O

InChI

InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/b3-2-

InChIKey

KLPBEXRQJBKPDM-IHWYPQMZSA-N

Compound name

2-[2-[(Z)-4-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 226.12051 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.127786	153.1
[M+Na]+	249.109728	158.2
[M-H]-	225.113234	153.3
[M+NH4]+	244.154333	171.6
[M+K]+	265.083668	155.6
[M+H-H2O]+	209.117770	148.2
[M+HCOO]-	271.118711	170.8
[M+CH3COO]-	285.134361	185.0
[M+Na-2H]-	247.095176	150.9
[M]+	226.11996142	151.1
[M]-	226.12105858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe