CID 177653263

Chembl5573943

Structural Information

Molecular Formula
C20H36O3
SMILES
CCCCCCCCCCCCCCC[C@H]1[C@H](C=CC(=O)O1)O
InChI
InChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18(21)16-17-20(22)23-19/h16-19,21H,2-15H2,1H3/t18-,19-/m0/s1
InChIKey
LDXMESUOUJXUQK-OALUTQOASA-N
Compound name
(2S,3S)-3-hydroxy-2-pentadecyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.26645 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.27373 185.9
[M+Na]+ 347.25567 188.2
[M-H]- 323.25917 186.5
[M+NH4]+ 342.30027 198.3
[M+K]+ 363.22961 185.0
[M+H-H2O]+ 307.26371 178.4
[M+HCOO]- 369.26465 202.2
[M+CH3COO]- 383.28030 210.1
[M+Na-2H]- 345.24112 185.3
[M]+ 324.26590 190.1
[M]- 324.26700 190.1
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

No patent data available for this compound.