CID 131757498

Tg(22:0/22:1(13z)/22:1(13z))

Structural Information

Molecular Formula
C69H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,66H,4-24,26,29,31-65H2,1-3H3/b28-25-,30-27-/t66-/m1/s1
InChIKey
VGEMVTDJCRZUBH-QFHVSVBDSA-N
Compound name
[(2S)-2,3-bis[[(Z)-docos-13-enoyl]oxy]propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1054.9867 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.9940 361.5
[M+Na]+ 1077.9759 359.7
[M+NH4]+ 1073.0205 363.2
[M+K]+ 1093.9499 366.1
[M-H]- 1053.9794 339.8
[M+Na-2H]- 1075.9614 351.5
[M]+ 1054.9862 356.8
[M]- 1054.9872 356.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.