CID 71480258

[(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] (6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoate

Structural Information

Molecular Formula
C43H66O10
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C43H66O10/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/h5-8,11-14,17-19,21-23,26,28,36-37,40-44,47-49H,3-4,9-10,15-16,20,24-25,27,29-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-,23-21-,28-26-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
ZUMRLLQCQWMBIK-HRCAYUMYSA-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] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.4656 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.47288 269.8
[M+Na]+ 765.45482 275.1
[M-H]- 741.45832 266.1
[M+NH4]+ 760.49942 273.0
[M+K]+ 781.42876 274.2
[M+H-H2O]+ 725.46286 269.9
[M+HCOO]- 787.46380 281.2
[M+CH3COO]- 801.47945 278.2
[M+Na-2H]- 763.44027 252.0
[M]+ 742.46505 266.2
[M]- 742.46615 266.2
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.