CID 9546334

Tg(21:0/22:1/22:1)[iso3]

Structural Information

Molecular Formula
C68H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C68H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,65H,4-24,27,30-64H2,1-3H3/b28-25-,29-26-/t65-/m1/s1
InChIKey
LKXXZFUTLCBEEV-IVANLCEYSA-N
Compound name
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-henicosanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.9711 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.9784 351.7
[M+Na]+ 1063.9603 353.9
[M-H]- 1039.9638 330.9
[M+NH4]+ 1059.0049 359.2
[M+K]+ 1079.9343 367.5
[M+H-H2O]+ 1023.9684 351.1
[M+HCOO]- 1085.9693 343.9
[M+CH3COO]- 1099.9850 342.7
[M+Na-2H]- 1061.9458 326.0
[M]+ 1040.9706 355.1
[M]- 1040.9716 355.1
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.