CID 14607526

130676-64-1

Structural Information

Molecular Formula

C₂₂H₄₀O₂

SMILES

CCCCCCCCCCC[C@H]1CC=C(C(=O)O1)CCCCCC

InChI

InChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1

InChIKey

PNTFVBMYNOKWQP-NRFANRHFSA-N

Compound name

(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 336.30283 Da
Monoisotopic Mass: 9.3
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]+	337.310106	191.6
[M+Na]+	359.292048	193.6
[M-H]-	335.295554	193.3
[M+NH4]+	354.336653	204.3
[M+K]+	375.265988	190.2
[M+H-H2O]+	319.300090	183.7
[M+HCOO]-	381.301031	208.5
[M+CH3COO]-	395.316681	216.6
[M+Na-2H]-	357.277496	190.3
[M]+	336.30228142	196.9
[M]-	336.30337858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe