CID 11659661

391639-46-6

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCCCCC(CCCCCC)C(=O)OCC(=O)O

InChI

InChI=1S/C18H34O4/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)18(21)22-15-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)

InChIKey

XRSAEYSSUKXDIF-UHFFFAOYSA-N

Compound name

2-(2-hexyldecanoyloxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 314.2457 Da
Monoisotopic Mass: 6.9
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]+	315.25298	184.4
[M+Na]+	337.23492	186.1
[M-H]-	313.23842	181.3
[M+NH4]+	332.27952	198.2
[M+K]+	353.20886	184.0
[M+H-H2O]+	297.24296	177.8
[M+HCOO]-	359.24390	201.2
[M+CH3COO]-	373.25955	208.4
[M+Na-2H]-	335.22037	180.9
[M]+	314.24515	190.7
[M]-	314.24625	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe