CID 6123064

Cucurbic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC/C=C/CC1C(CCC1O)CC(=O)O

InChI

InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+

InChIKey

LYSGIJUGUGJIPS-ONEGZZNKSA-N

Compound name

2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 326
Patents: 212.14125 Da
Monoisotopic Mass: 1.9
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]+	213.14853	151.7
[M+Na]+	235.13047	156.9
[M-H]-	211.13397	151.8
[M+NH4]+	230.17507	171.0
[M+K]+	251.10441	153.8
[M+H-H2O]+	195.13851	146.8
[M+HCOO]-	257.13945	170.0
[M+CH3COO]-	271.15510	182.8
[M+Na-2H]-	233.11592	150.5
[M]+	212.14070	149.6
[M]-	212.14180	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe