CID 147011

26248-23-7

Structural Information

Molecular Formula

C₁₈H₃₆O₅

SMILES

CCCCCCCCCCCCCCCC(C(C(=O)O)(O)O)O

InChI

InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21)

InChIKey

UFNQGWYXYWLWMU-UHFFFAOYSA-N

Compound name

2,2,3-trihydroxyoctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 387
Patents: 332.2563 Da
Monoisotopic Mass: 5.5
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]+	333.26358	188.2
[M+Na]+	355.24552	188.6
[M-H]-	331.24902	180.8
[M+NH4]+	350.29012	199.0
[M+K]+	371.21946	185.2
[M+H-H2O]+	315.25356	182.3
[M+HCOO]-	377.25450	199.7
[M+CH3COO]-	391.27015	204.1
[M+Na-2H]-	353.23097	185.4
[M]+	332.25575	191.1
[M]-	332.25685	191.1

Literature stripe

literature stripe

Patent stripe

patents stripe