CID 171120557

[(2s)-2-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl] (9z,12z,15z)-octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C45H72O9
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)C)O)O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H72O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(46)51-36-39(37-52-45-44(50)43(49)42(48)38(3)53-45)54-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,25,27,38-39,42-45,48-50H,4-5,10-11,16-17,22-24,26,28-37H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,27-25-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
LZUUPIDDOLPVHM-JPBUJDSASA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-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

756.51764 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.52492 276.9
[M+Na]+ 779.50686 282.9
[M-H]- 755.51036 271.5
[M+NH4]+ 774.55146 281.3
[M+K]+ 795.48080 283.3
[M+H-H2O]+ 739.51490 277.8
[M+HCOO]- 801.51584 288.4
[M+CH3COO]- 815.53149 284.5
[M+Na-2H]- 777.49231 258.9
[M]+ 756.51709 274.4
[M]- 756.51819 274.4
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.