CID 14843442

3-o-cetyl ascorbic acid

Structural Information

Molecular Formula
C22H40O6
SMILES
CCCCCCCCCCCCCCCCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
InChI
InChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-19(25)22(26)28-20(21)18(24)17-23/h18,20,23-25H,2-17H2,1H3/t18-,20+/m0/s1
InChIKey
SQYJRUFNBSYSAI-AZUAARDMSA-N
Compound name
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hexadecoxy-4-hydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

400.2825 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.28978 203.6
[M+Na]+ 423.27172 205.1
[M-H]- 399.27522 201.7
[M+NH4]+ 418.31632 213.3
[M+K]+ 439.24566 201.9
[M+H-H2O]+ 383.27976 196.6
[M+HCOO]- 445.28070 217.9
[M+CH3COO]- 459.29635 219.0
[M+Na-2H]- 421.25717 198.6
[M]+ 400.28195 210.9
[M]- 400.28305 210.9
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