CID 445571

2-tridecanoyloxy-pentadecanoic acid

Structural Information

Molecular Formula

C₂₈H₅₄O₄

SMILES

CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1

InChIKey

WLKQLKMXKFGMQI-SANMLTNESA-N

Compound name

(3S)-3-tridecanoyloxypentadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 454.40222 Da
Monoisotopic Mass: 11.5
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]+	455.409496	225.4
[M+Na]+	477.391438	231.7
[M-H]-	453.394944	213.5
[M+NH4]+	472.436043	226.8
[M+K]+	493.365378	230.2
[M+H-H2O]+	437.399480	220.2
[M+HCOO]-	499.400421	230.2
[M+CH3COO]-	513.416071	237.5
[M+Na-2H]-	475.376886	220.1
[M]+	454.40167142	225.5
[M]-	454.40276858	225.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.