CID 131802776

Dg(21:0/i-22:0/0:0)

Structural Information

Molecular Formula
C46H90O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39-45(48)50-42-44(41-47)51-46(49)40-37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1
InChIKey
CPBASELHHZXCTM-SJARJILFSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.67883 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.68611 293.0
[M+Na]+ 745.66805 292.4
[M+NH4]+ 740.71265 294.2
[M+K]+ 761.64199 294.1
[M-H]- 721.67155 276.1
[M+Na-2H]- 743.65350 288.7
[M]+ 722.67828 288.7
[M]- 722.67938 288.7
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.