CID 126456524

5-pohsa

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/b15-13-

InChIKey

HADGPAWFBKHJNM-SQFISAMPSA-N

Compound name

5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 1
Patents: 536.48047 Da
Monoisotopic Mass: 13.5
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]+	537.48775	244.3
[M+Na]+	559.46969	250.2
[M-H]-	535.47319	230.9
[M+NH4]+	554.51429	245.8
[M+K]+	575.44363	250.7
[M+H-H2O]+	519.47773	244.5
[M+HCOO]-	581.47867	247.6
[M+CH3COO]-	595.49432	253.2
[M+Na-2H]-	557.45514	229.6
[M]+	536.47992	243.7
[M]-	536.48102	243.7

Literature stripe

Patent stripe