CID 54684708

5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C22H40O3
SMILES
CCCCCCCCCCCC1CC(=C(C(=O)O1)CCCCCC)O
InChI
InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3
InChIKey
BLXCWAINNUGTQE-UHFFFAOYSA-N
Compound name
5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

352.29776 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.30504 194.5
[M+Na]+ 375.28698 196.9
[M-H]- 351.29048 195.2
[M+NH4]+ 370.33158 206.1
[M+K]+ 391.26092 193.3
[M+H-H2O]+ 335.29502 186.9
[M+HCOO]- 397.29596 210.2
[M+CH3COO]- 411.31161 217.3
[M+Na-2H]- 373.27243 192.3
[M]+ 352.29721 199.9
[M]- 352.29831 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe