CID 131775929

Tg(a-25:0/i-20:0/i-22:0)[rac]

Structural Information

Molecular Formula
C70H136O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C70H136O6/c1-7-66(6)58-52-46-40-34-28-22-15-10-8-9-11-16-23-29-35-41-47-53-59-68(71)74-62-67(76-70(73)61-55-49-43-37-31-25-19-18-21-27-33-39-45-51-57-65(4)5)63-75-69(72)60-54-48-42-36-30-24-17-13-12-14-20-26-32-38-44-50-56-64(2)3/h64-67H,7-63H2,1-6H3/t66?,67-/m0/s1
InChIKey
XSBHXWRZSDVDSB-VCOVODAVSA-N
Compound name
[(2S)-3-(20-methylhenicosanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1073.0337 Da
Monoisotopic Mass

31.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.0410 358.5
[M+Na]+ 1096.0229 361.0
[M-H]- 1072.0264 340.2
[M+NH4]+ 1091.0675 370.5
[M+K]+ 1111.9969 377.7
[M+H-H2O]+ 1056.0310 359.6
[M+HCOO]- 1118.0319 341.3
[M+CH3COO]- 1132.0476 349.7
[M+Na-2H]- 1094.0084 333.5
[M]+ 1073.0332 364.0
[M]- 1073.0342 364.0
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.