CID 11399875

[(2r)-1-hexadecoxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate

Structural Information

Molecular Formula
C41H80O9
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-35(34-48-41-40(46)39(45)38(44)36(32-42)50-41)49-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38-42,44-46H,3-34H2,1-2H3/t35-,36-,38+,39+,40-,41-/m1/s1
InChIKey
SJNQGVXAWCTAPW-BDFQWHSBSA-N
Compound name
[(2R)-1-hexadecoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.58026 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.58754 281.2
[M+Na]+ 739.56948 281.5
[M-H]- 715.57298 268.6
[M+NH4]+ 734.61408 279.2
[M+K]+ 755.54342 283.5
[M+H-H2O]+ 699.57752 280.2
[M+HCOO]- 761.57846 287.9
[M+CH3COO]- 775.59411 279.0
[M+Na-2H]- 737.55493 259.1
[M]+ 716.57971 278.5
[M]- 716.58081 278.5
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

No patent data available for this compound.