CID 9546303

Tg(21:0/21:0/22:3)[iso3]

Structural Information

Molecular Formula
C67H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,34,37,64H,4-15,17-18,20-24,26-27,29-33,35-36,38-63H2,1-3H3/b19-16-,28-25-,37-34-/t64-/m1/s1
InChIKey
PLRABIPYLJYPQZ-RBPWSQFCSA-N
Compound name
[(2R)-2,3-di(henicosanoyloxy)propyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1024.9398 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9471 346.9
[M+Na]+ 1047.9290 349.8
[M-H]- 1023.9325 327.2
[M+NH4]+ 1042.9736 354.6
[M+K]+ 1063.9030 362.5
[M+H-H2O]+ 1007.9371 346.4
[M+HCOO]- 1069.9380 340.2
[M+CH3COO]- 1083.9537 339.6
[M+Na-2H]- 1045.9145 322.0
[M]+ 1024.9393 349.9
[M]- 1024.9403 349.9
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.