CID 9543923

1,2-didocosanoyl-sn-glycerol

Structural Information

Molecular Formula
C47H92O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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)51-44-45(43-48)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/t45-/m0/s1
InChIKey
GNWCZBXSKIIURR-GWHBCOKCSA-N
Compound name
[(2S)-2-docosanoyloxy-3-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1735
Patents

736.69446 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.701736 293.1
[M+Na]+ 759.683678 295.7
[M-H]- 735.687184 274.7
[M+NH4]+ 754.728283 294.9
[M+K]+ 775.657618 301.8
[M+H-H2O]+ 719.691720 292.0
[M+HCOO]- 781.692661 290.7
[M+CH3COO]- 795.708311 290.6
[M+Na-2H]- 757.669126 272.1
[M]+ 736.69391142 292.6
[M]- 736.69500858 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

No literature data available for this compound.

Patent stripe

patents stripe