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]+ 325.273726 185.9
[M+Na]+ 347.255668 188.2
[M-H]- 323.259174 186.5
[M+NH4]+ 342.300273 198.3
[M+K]+ 363.229608 185.0
[M+H-H2O]+ 307.263710 178.4
[M+HCOO]- 369.264651 202.2
[M+CH3COO]- 383.280301 210.1
[M+Na-2H]- 345.241116 185.3
[M]+ 324.26590142 190.1
[M]- 324.26699858 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.