CID 54680660

Ascorbyl palmitate

Structural Information

Molecular Formula
C22H38O7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O
InChI
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1
InChIKey
QAQJMLQRFWZOBN-LAUBAEHRSA-N
Compound name
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

218
References

114411
Patents

414.26175 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26903 204.7
[M+Na]+ 437.25097 208.7
[M+NH4]+ 432.29557 206.1
[M+K]+ 453.22491 207.2
[M-H]- 413.25447 201.6
[M+Na-2H]- 435.23642 200.1
[M]+ 414.26120 203.6
[M]- 414.26230 203.6
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