CID 171118723

(5e)-13,14-dihydro-pgb2

Structural Information

Molecular Formula

C₂₀H₃₂O₄

SMILES

CCCCC[C@@H](CCC1=C(C(=O)CC1)C/C=C/CCCC(=O)O)O

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,17,21H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4+/t17-/m0/s1

InChIKey

JCDDULLUNTZPSY-PFWMLDTASA-N

Compound name

(E)-7-[2-[(3S)-3-hydroxyoctyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.23007 Da
Monoisotopic Mass: 3.5
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]+	337.237346	187.8
[M+Na]+	359.219288	190.4
[M-H]-	335.222794	186.9
[M+NH4]+	354.263893	201.8
[M+K]+	375.193228	185.7
[M+H-H2O]+	319.227330	181.3
[M+HCOO]-	381.228271	204.2
[M+CH3COO]-	395.243921	208.5
[M+Na-2H]-	357.204736	182.3
[M]+	336.22952142	190.1
[M]-	336.23061858	190.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.