CID 9546072

Tg(20:1/21:0/22:3)[iso6]

Structural Information

Molecular Formula
C66H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C66H120O6/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/h16,19,25,27-28,30,33,36,63H,4-15,17-18,20-24,26,29,31-32,34-35,37-62H2,1-3H3/b19-16-,28-25-,30-27-,36-33-/t63-/m1/s1
InChIKey
PJXYPEONYZQJBF-PUQCHMKJSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.9085 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.9158 342.1
[M+Na]+ 1031.8977 345.8
[M-H]- 1007.9012 323.6
[M+NH4]+ 1026.9423 350.1
[M+K]+ 1047.8717 357.6
[M+H-H2O]+ 991.90576 341.7
[M+HCOO]- 1053.9067 336.6
[M+CH3COO]- 1067.9224 336.4
[M+Na-2H]- 1029.8832 318.1
[M]+ 1008.9080 344.7
[M]- 1008.9090 344.7
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.