CID 131802823

Dg(i-22:0/i-19:0/0:0)

Structural Information

Molecular Formula
C44H86O5
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H86O5/c1-40(2)34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-43(46)48-39-42(38-45)49-44(47)37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-41(3)4/h40-42,45H,5-39H2,1-4H3/t42-/m0/s1
InChIKey
HQNLGTNSVFJYPC-WBCKFURZSA-N
Compound name
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

694.6475 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.65478 287.3
[M+Na]+ 717.63672 286.9
[M+NH4]+ 712.68132 289.4
[M+K]+ 733.61066 288.2
[M-H]- 693.64022 272.3
[M+Na-2H]- 715.62217 284.0
[M]+ 694.64695 283.6
[M]- 694.64805 283.6
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.