CID 5282938

Phloionolic acid

Structural Information

Molecular Formula

C₁₈H₃₆O₅

SMILES

C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O

InChI

InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)

InChIKey

OISFHODBOQNZAG-UHFFFAOYSA-N

Compound name

9,10,18-trihydroxyoctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 328
Patents: 332.2563 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]+	333.26358	186.5
[M+Na]+	355.24552	189.9
[M+NH4]+	350.29012	188.7
[M+K]+	371.21946	186.5
[M-H]-	331.24902	180.8
[M+Na-2H]-	353.23097	182.5
[M]+	332.25575	184.6
[M]-	332.25685	184.6

Literature stripe

literature stripe

Patent stripe

patents stripe