CID 131759108

Tg(14:1(9z)/18:3(9z,12z,15z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C57H94O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,15-20,24-26,28-30,32,35,54H,4-7,9-10,12-14,21-23,27,31,33-34,36-53H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-/t54-/m0/s1
InChIKey
NDBPEOUHUMQWNG-QDSKONHVSA-N
Compound name
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

874.705 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.71228 309.8
[M+Na]+ 897.69422 317.3
[M-H]- 873.69772 297.8
[M+NH4]+ 892.73882 319.0
[M+K]+ 913.66816 323.6
[M+H-H2O]+ 857.70226 310.2
[M+HCOO]- 919.70320 310.7
[M+CH3COO]- 933.71885 310.8
[M+Na-2H]- 895.67967 290.6
[M]+ 874.70445 310.2
[M]- 874.70555 310.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.