CID 131776426

Tg(22:0/i-24:0/15:0)

Structural Information

Molecular Formula
C64H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C64H124O6/c1-5-7-9-11-13-15-17-19-20-21-22-26-29-32-36-40-44-48-52-56-63(66)69-59-61(58-68-62(65)55-51-47-43-39-35-18-16-14-12-10-8-6-2)70-64(67)57-53-49-45-41-37-33-30-27-24-23-25-28-31-34-38-42-46-50-54-60(3)4/h60-61H,5-59H2,1-4H3/t61-/m1/s1
InChIKey
SBUKNOSWNKQBBM-QRXDBQBNSA-N
Compound name
[(2R)-1-docosanoyloxy-3-pentadecanoyloxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

988.9398 Da
Monoisotopic Mass

28.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.94708 344.5
[M+Na]+ 1011.9290 346.7
[M-H]- 987.93252 325.0
[M+NH4]+ 1006.9736 353.0
[M+K]+ 1027.9030 360.0
[M+H-H2O]+ 971.93706 344.7
[M+HCOO]- 1033.9380 333.9
[M+CH3COO]- 1047.9537 335.7
[M+Na-2H]- 1009.9145 319.8
[M]+ 988.93925 348.0
[M]- 988.94035 348.0
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.