CID 131802759

Dg(i-21:0/20:0/0:0)

Structural Information

Molecular Formula
C44H86O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H86O5/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-32-35-38-44(47)49-42(39-45)40-48-43(46)37-34-31-28-25-22-19-17-14-15-18-21-24-27-30-33-36-41(2)3/h41-42,45H,4-40H2,1-3H3/t42-/m0/s1
InChIKey
XAIOTWCZEWOBNE-WBCKFURZSA-N
Compound name
[(2S)-3-hydroxy-2-icosanoyloxypropyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

694.6475 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.65478 282.7
[M+Na]+ 717.63672 286.4
[M-H]- 693.64022 267.1
[M+NH4]+ 712.68132 286.1
[M+K]+ 733.61066 291.8
[M+H-H2O]+ 677.64476 282.6
[M+HCOO]- 739.64570 279.1
[M+CH3COO]- 753.66135 283.4
[M+Na-2H]- 715.62217 263.6
[M]+ 694.64695 282.4
[M]- 694.64805 282.4
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.