CID 171117775

Alpha-glcadag(16:0/16:0)

Structural Information

Molecular Formula
C41H76O11
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)49-31-33(32-50-41-38(46)36(44)37(45)39(52-41)40(47)48)51-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-39,41,44-46H,3-32H2,1-2H3,(H,47,48)/t33-,36+,37+,38-,39+,41+/m1/s1
InChIKey
XKFWVSGJKGQHGH-WUJSHACVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.53876 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.54604 281.2
[M+Na]+ 767.52798 282.5
[M-H]- 743.53148 274.3
[M+NH4]+ 762.57258 284.4
[M+K]+ 783.50192 284.6
[M+H-H2O]+ 727.53602 281.7
[M+HCOO]- 789.53696 284.5
[M+CH3COO]- 803.55261 283.0
[M+Na-2H]- 765.51343 260.6
[M]+ 744.53821 279.6
[M]- 744.53931 279.6
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.