CID 3046171

Docosanoic acid, 1-methyl-1,2-ethanediyl ester

Structural Information

Molecular Formula
C47H92O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C47H92O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46(48)50-44-45(3)51-47(49)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3
InChIKey
IVIJJVOAPBDAJD-UHFFFAOYSA-N
Compound name
2-docosanoyloxypropyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

720.6996 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.70688 291.8
[M+Na]+ 743.68882 296.0
[M-H]- 719.69232 273.2
[M+NH4]+ 738.73342 295.1
[M+K]+ 759.66276 302.1
[M+H-H2O]+ 703.69686 291.7
[M+HCOO]- 765.69780 291.1
[M+CH3COO]- 779.71345 291.5
[M+Na-2H]- 741.67427 271.9
[M]+ 720.69905 292.4
[M]- 720.70015 292.4
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

patents stripe