CID 9546244

Tg(20:1/21:0/22:5)[iso6]

Structural Information

Molecular Formula
C66H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,33,36,41,44,63H,4-6,8-9,11-15,17-18,20-24,26,29,31-32,34-35,37-40,42-43,45-62H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,36-33-,44-41-/t63-/m1/s1
InChIKey
FJGMKWAICSJJMS-JZHYHRQLSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-icos-11-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

1004.8772 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.8845 338.3
[M+Na]+ 1027.8664 343.2
[M-H]- 1003.8699 321.4
[M+NH4]+ 1022.9110 346.9
[M+K]+ 1043.8404 354.0
[M+H-H2O]+ 987.87446 338.0
[M+HCOO]- 1049.8754 334.4
[M+CH3COO]- 1063.8911 334.7
[M+Na-2H]- 1025.8519 315.2
[M]+ 1004.8767 340.4
[M]- 1004.8777 340.4
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.