CID 131774423

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

Structural Information

Molecular Formula
C70H136O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C70H136O6/c1-6-9-10-11-12-13-14-15-16-17-21-24-30-35-40-45-50-55-60-68(71)74-63-67(76-70(73)62-57-52-47-42-37-32-27-26-29-34-39-44-49-54-59-66(5)8-3)64-75-69(72)61-56-51-46-41-36-31-25-22-19-18-20-23-28-33-38-43-48-53-58-65(4)7-2/h65-67H,6-64H2,1-5H3/t65?,66?,67-/m0/s1
InChIKey
LNBDTEUDGKELSD-OPRRLVSVSA-N
Compound name
[(2S)-3-henicosanoyloxy-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1073.0337 Da
Monoisotopic Mass

31.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.0410 359.7
[M+Na]+ 1096.0229 361.6
[M-H]- 1072.0264 339.8
[M+NH4]+ 1091.0675 370.0
[M+K]+ 1111.9969 377.8
[M+H-H2O]+ 1056.0310 360.1
[M+HCOO]- 1118.0319 344.8
[M+CH3COO]- 1132.0476 349.4
[M+Na-2H]- 1094.0084 333.9
[M]+ 1073.0332 364.7
[M]- 1073.0342 364.7
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.