CID 9546126

Tg(20:2/21:0/22:3)[iso6]

Structural Information

Molecular Formula
C66H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C66H118O6/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/h16,18-19,21,25,27-28,30,33,36,63H,4-15,17,20,22-24,26,29,31-32,34-35,37-62H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,36-33-/t63-/m1/s1
InChIKey
SCZBBDVBZXCWLV-NROCRPNOSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.8928 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.9001 340.1
[M+Na]+ 1029.8820 344.5
[M-H]- 1005.8855 322.5
[M+NH4]+ 1024.9266 348.5
[M+K]+ 1045.8560 355.8
[M+H-H2O]+ 989.89006 339.8
[M+HCOO]- 1051.8910 335.5
[M+CH3COO]- 1065.9067 335.6
[M+Na-2H]- 1027.8675 316.6
[M]+ 1006.8923 342.5
[M]- 1006.8933 342.5
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.