CID 177654249

Chembl5570882

Structural Information

Molecular Formula
C20H36O3
SMILES
CCCCCCCCCCCCCCC[C@H]([C@@H]1C=CC(=O)O1)O
InChI
InChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20(22)23-19/h16-19,21H,2-15H2,1H3/t18-,19+/m1/s1
InChIKey
HXXMLSCCBICJCQ-MOPGFXCFSA-N
Compound name
(2S)-2-[(1R)-1-hydroxyhexadecyl]-2H-furan-5-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 188.2
[M+Na]+ 347.25567 190.2
[M-H]- 323.25917 188.8
[M+NH4]+ 342.30027 202.1
[M+K]+ 363.22961 187.2
[M+H-H2O]+ 307.26371 181.1
[M+HCOO]- 369.26465 205.6
[M+CH3COO]- 383.28030 209.2
[M+Na-2H]- 345.24112 185.7
[M]+ 324.26590 193.4
[M]- 324.26700 193.4
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.