CID 132609509

(2s,3s,4s,5r,6s)-6-[(2s)-2-hexadecanoyloxy-3-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C43H74O11
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\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H74O11/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/h5,7,11,13,17-18,35,38-41,43,46-48H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-/t35-,38+,39+,40-,41+,43+/m1/s1
InChIKey
GRQWEXRTFAUFIC-BCDAHGNSSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.52313 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.53041 280.7
[M+Na]+ 789.51235 283.4
[M-H]- 765.51585 275.5
[M+NH4]+ 784.55695 284.8
[M+K]+ 805.48629 285.0
[M+H-H2O]+ 749.52039 281.1
[M+HCOO]- 811.52133 285.8
[M+CH3COO]- 825.53698 285.4
[M+Na-2H]- 787.49780 260.9
[M]+ 766.52258 278.7
[M]- 766.52368 278.7
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.