CID 131765948

Tg(18:4(6z,9z,12z,15z)/20:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C63H100O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31,33-34,38,40-41,43,47,50,60H,4-6,8,11,13-15,17,20,22-24,30,32,35-37,39,42,44-46,48-49,51-59H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,33-31-,34-27-,41-38-,43-40-,50-47-/t60-/m0/s1
InChIKey
VGFGAVMFHSHYQQ-SBFAJZPMSA-N
Compound name
[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

952.752 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.759276 322.3
[M+Na]+ 975.741218 330.7
[M-H]- 951.744724 310.6
[M+NH4]+ 970.785823 332.5
[M+K]+ 991.715158 337.9
[M+H-H2O]+ 935.749260 322.4
[M+HCOO]- 997.750201 323.6
[M+CH3COO]- 1011.765851 322.8
[M+Na-2H]- 973.726666 302.5
[M]+ 952.75145142 322.9
[M]- 952.75254858 322.9
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.