CID 131773811

Tg(i-20:0/21:0/a-25:0)[rac]

Structural Information

Molecular Formula
C69H134O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C69H134O6/c1-6-8-9-10-11-12-13-14-15-16-20-24-31-36-41-46-51-56-61-69(72)75-66(63-74-68(71)60-55-50-45-40-35-30-26-25-27-32-37-42-47-52-57-64(3)4)62-73-67(70)59-54-49-44-39-34-29-23-21-18-17-19-22-28-33-38-43-48-53-58-65(5)7-2/h64-66H,6-63H2,1-5H3/t65?,66-/m1/s1
InChIKey
QVLAWEPTBFXRCE-PCNFICSQSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1059.0181 Da
Monoisotopic Mass

31.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.0254 357.1
[M+Na]+ 1082.0073 359.1
[M-H]- 1058.0108 337.5
[M+NH4]+ 1077.0519 367.4
[M+K]+ 1097.9813 374.9
[M+H-H2O]+ 1042.0154 357.6
[M+HCOO]- 1104.0163 342.5
[M+CH3COO]- 1118.0320 347.2
[M+Na-2H]- 1079.9928 331.6
[M]+ 1059.0176 361.9
[M]- 1059.0186 361.9
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.