CID 9545941

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

Structural Information

Molecular Formula
C66H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C66H126O6/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/h27,30,63H,4-26,28-29,31-62H2,1-3H3/b30-27-/t63-/m1/s1
InChIKey
QYNUGBXPMZAJQB-BHISCUSVSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.95544 Da
Monoisotopic Mass

29.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.9627 348.5
[M+Na]+ 1037.9447 350.5
[M-H]- 1013.9482 327.6
[M+NH4]+ 1032.9893 355.7
[M+K]+ 1053.9186 363.7
[M+H-H2O]+ 997.95270 348.0
[M+HCOO]- 1059.9536 340.5
[M+CH3COO]- 1073.9693 339.0
[M+Na-2H]- 1035.9301 323.0
[M]+ 1014.9549 351.8
[M]- 1014.9560 351.8
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.