CID 9831861

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

Structural Information

Molecular Formula
C47H92O5
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C47H92O5/c1-43(2)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-46(49)51-41-45(48)42-52-47(50)40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-44(3)4/h43-45,48H,5-42H2,1-4H3
InChIKey
RPBFEXIWSDRPFQ-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(20-methylhenicosanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.69446 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.70174 291.5
[M+Na]+ 759.68368 295.2
[M-H]- 735.68718 276.3
[M+NH4]+ 754.72828 296.5
[M+K]+ 775.65762 302.3
[M+H-H2O]+ 719.69172 291.7
[M+HCOO]- 781.69266 284.3
[M+CH3COO]- 795.70831 291.8
[M+Na-2H]- 757.66913 271.9
[M]+ 736.69391 291.5
[M]- 736.69501 291.5
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.