CID 162907392

[(2s)-2-[(4z,7z,10z,13z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9z,12z,15z)-octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C43H68O10
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H68O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,26,28,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-25,27,29-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-,28-26-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
YGBTZLLCHJLFFA-YZDFGWSLSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.48126 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.48854 271.7
[M+Na]+ 767.47048 276.4
[M-H]- 743.47398 267.1
[M+NH4]+ 762.51508 274.5
[M+K]+ 783.44442 276.0
[M+H-H2O]+ 727.47852 271.7
[M+HCOO]- 789.47946 282.2
[M+CH3COO]- 803.49511 279.2
[M+Na-2H]- 765.45593 253.3
[M]+ 744.48071 268.3
[M]- 744.48181 268.3
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.