CID 171119217

Alpha-glcadag(18:1/16:0)

Structural Information

Molecular Formula
C43H78O11
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C43H78O11/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)51-33-35(34-52-43-40(48)38(46)39(47)41(54-43)42(49)50)53-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38-41,43,46-48H,3-16,19-34H2,1-2H3,(H,49,50)/b18-17+/t35-,38+,39+,40-,41+,43+/m1/s1
InChIKey
QMWQXGKTSXKXGC-YSLXHENDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.55444 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.56172 285.3
[M+Na]+ 793.54366 286.8
[M-H]- 769.54716 278.4
[M+NH4]+ 788.58826 288.7
[M+K]+ 809.51760 289.3
[M+H-H2O]+ 753.55170 285.6
[M+HCOO]- 815.55264 288.7
[M+CH3COO]- 829.56829 287.2
[M+Na-2H]- 791.52911 264.5
[M]+ 770.55389 283.7
[M]- 770.55499 283.7
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.