CID 126457352

5-pohpa

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-

InChIKey

SVLKUGBXYAQXIT-YPKPFQOOSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 508.44916 Da
Monoisotopic Mass: 12.4
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]+	509.45644	237.3
[M+Na]+	531.43838	243.6
[M-H]-	507.44188	224.7
[M+NH4]+	526.48298	238.9
[M+K]+	547.41232	243.2
[M+H-H2O]+	491.44642	237.8
[M+HCOO]-	553.44736	241.4
[M+CH3COO]-	567.46301	247.5
[M+Na-2H]-	529.42383	223.5
[M]+	508.44861	236.8
[M]-	508.44971	236.8

Literature stripe

Patent stripe