CID 131751254

12-oxo-2,3-dinor-10,15-phytodienoic acid

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CC/C=C/CC1C(C=CC1=O)CCCCCC(=O)O

InChI

InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3+

InChIKey

SZVNKXCDJUBPQO-HWKANZROSA-N

Compound name

6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 264.17255 Da
Monoisotopic Mass: 3.6
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]+	265.179826	166.0
[M+Na]+	287.161768	171.3
[M-H]-	263.165274	167.3
[M+NH4]+	282.206373	183.9
[M+K]+	303.135708	167.3
[M+H-H2O]+	247.169810	160.1
[M+HCOO]-	309.170751	186.2
[M+CH3COO]-	323.186401	196.2
[M+Na-2H]-	285.147216	164.2
[M]+	264.17200142	168.1
[M]-	264.17309858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe