CID 131774679

Tg(i-21:0/i-20:0/i-24:0)

Structural Information

Molecular Formula
C68H132O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C68H132O6/c1-62(2)54-48-42-36-30-24-18-12-9-7-8-10-14-21-27-33-39-45-51-57-66(69)72-60-65(74-68(71)59-53-47-41-35-29-23-17-16-20-26-32-38-44-50-56-64(5)6)61-73-67(70)58-52-46-40-34-28-22-15-11-13-19-25-31-37-43-49-55-63(3)4/h62-65H,7-61H2,1-6H3/t65-/m0/s1
InChIKey
WQQIFSOFAVHCCT-FZWUFXCXSA-N
Compound name
[(2S)-3-(19-methylicosanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1045.0024 Da
Monoisotopic Mass

30.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.0097 353.3
[M+Na]+ 1067.9916 356.0
[M-H]- 1043.9951 335.6
[M+NH4]+ 1063.0362 365.2
[M+K]+ 1083.9656 371.9
[M+H-H2O]+ 1027.9997 354.4
[M+HCOO]- 1090.0006 336.6
[M+CH3COO]- 1104.0163 345.3
[M+Na-2H]- 1065.9771 328.8
[M]+ 1045.0019 358.3
[M]- 1045.0029 358.3
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.