CID 9810617

2-hydroxypropane-1,3-diyl didocosanoate

Structural Information

Molecular Formula
C47H92O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3
InChIKey
GYNODFLZPXTEPN-UHFFFAOYSA-N
Compound name
(3-docosanoyloxy-2-hydroxypropyl) docosanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

26
Patents

736.69446 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.70174 293.1
[M+Na]+ 759.68368 295.7
[M-H]- 735.68718 274.7
[M+NH4]+ 754.72828 294.9
[M+K]+ 775.65762 301.8
[M+H-H2O]+ 719.69172 292.0
[M+HCOO]- 781.69266 290.7
[M+CH3COO]- 795.70831 290.6
[M+Na-2H]- 757.66913 272.1
[M]+ 736.69391 292.6
[M]- 736.69501 292.6
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

patents stripe