CID 511867

Docosanoic acid, 3-(b-d-glucopyranosyloxy)-2-[(1-oxotetradecyl)oxy]propyl ester

Structural Information

Molecular Formula
C45H86O10
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-23-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38?,39-,42-,43+,44-,45-/m1/s1
InChIKey
PXKHSWDXQADGDL-BOFZLWKYSA-N
Compound name
[2-tetradecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.6221 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.62938 294.2
[M+Na]+ 809.61132 294.3
[M-H]- 785.61482 283.0
[M+NH4]+ 804.65592 294.7
[M+K]+ 825.58526 298.0
[M+H-H2O]+ 769.61936 293.6
[M+HCOO]- 831.62030 297.7
[M+CH3COO]- 845.63595 291.1
[M+Na-2H]- 807.59677 271.3
[M]+ 786.62155 292.3
[M]- 786.62265 292.3
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.