CID 161223

Pglcua

Structural Information

Molecular Formula
C22H42O7
SMILES
CCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
InChIKey
QFUQXEVPTHAOHS-SXFAUFNYSA-N
Compound name
(2S,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

45
Patents

418.29306 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.30034 205.9
[M+Na]+ 441.28228 210.2
[M+NH4]+ 436.32688 207.6
[M+K]+ 457.25622 206.6
[M-H]- 417.28578 203.4
[M+Na-2H]- 439.26773 201.2
[M]+ 418.29251 205.1
[M]- 418.29361 205.1
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