CID 131777114

Tg(22:0/a-25:0/17:0)[rac]

Structural Information

Molecular Formula
C67H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C67H130O6/c1-5-8-10-12-14-16-18-20-22-23-24-28-31-35-39-43-47-51-55-59-66(69)72-62-64(61-71-65(68)58-54-50-46-42-38-34-21-19-17-15-13-11-9-6-2)73-67(70)60-56-52-48-44-40-36-32-29-26-25-27-30-33-37-41-45-49-53-57-63(4)7-3/h63-64H,5-62H2,1-4H3/t63?,64-/m1/s1
InChIKey
YWHIZJTUGGUWMY-HQDQCBGUSA-N
Compound name
[(2R)-1-docosanoyloxy-3-heptadecanoyloxypropan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1030.9867 Da
Monoisotopic Mass

30.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9940 352.7
[M+Na]+ 1053.9759 354.5
[M-H]- 1029.9794 332.2
[M+NH4]+ 1049.0205 361.3
[M+K]+ 1069.9499 369.0
[M+H-H2O]+ 1013.9840 352.7
[M+HCOO]- 1075.9849 341.2
[M+CH3COO]- 1090.0006 342.5
[M+Na-2H]- 1051.9614 327.1
[M]+ 1030.9862 356.7
[M]- 1030.9872 356.7
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.