CID 53478362

Dg(22:0/16:0/0:0)

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKey
IQNYOCFHHRCMKY-KDXMTYKHSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.6006 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.607876 273.6
[M+Na]+ 675.589818 277.2
[M-H]- 651.593324 257.5
[M+NH4]+ 670.634423 275.4
[M+K]+ 691.563758 280.8
[M+H-H2O]+ 635.597860 273.1
[M+HCOO]- 697.598801 273.4
[M+CH3COO]- 711.614451 274.7
[M+Na-2H]- 673.575266 255.0
[M]+ 652.60005142 273.0
[M]- 652.60114858 273.0
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.