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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.31011 191.6
[M+Na]+ 359.29205 193.6
[M-H]- 335.29555 193.3
[M+NH4]+ 354.33665 204.3
[M+K]+ 375.26599 190.2
[M+H-H2O]+ 319.30009 183.7
[M+HCOO]- 381.30103 208.5
[M+CH3COO]- 395.31668 216.6
[M+Na-2H]- 357.27750 190.3
[M]+ 336.30228 196.9
[M]- 336.30338 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe