CID 9546145

Tg(17:1/22:5/22:5)[iso3]

Structural Information

Molecular Formula
C64H102O6
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-29,32-35,39-40,42-43,61H,4-6,9,12-15,18,21-23,30-31,36-38,41,44-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,42-39-,43-40-/t61-/m1/s1
InChIKey
OZOKBRSJJGLQGA-ASWXQPPTSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.76764 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.77492 325.0
[M+Na]+ 989.75686 333.2
[M-H]- 965.76036 313.0
[M+NH4]+ 984.80146 335.2
[M+K]+ 1005.7308 340.8
[M+H-H2O]+ 949.76490 325.0
[M+HCOO]- 1011.7658 326.0
[M+CH3COO]- 1025.7815 325.3
[M+Na-2H]- 987.74231 304.9
[M]+ 966.76709 325.7
[M]- 966.76819 325.7
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.