CID 129901039

[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] pentacosanoate

Structural Information

Molecular Formula
C40H76O14
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C40H76O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(43)50-26-29(42)27-51-39-38(49)36(47)34(45)31(54-39)28-52-40-37(48)35(46)33(44)30(25-41)53-40/h29-31,33-42,44-49H,2-28H2,1H3
InChIKey
BAOWYNFOPFBPNY-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.5235 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.53078 283.1
[M+Na]+ 803.51272 279.4
[M-H]- 779.51622 276.4
[M+NH4]+ 798.55732 277.4
[M+K]+ 819.48666 280.0
[M+H-H2O]+ 763.52076 280.9
[M+HCOO]- 825.52170 292.8
[M+CH3COO]- 839.53735 285.0
[M+Na-2H]- 801.49817 295.5
[M]+ 780.52295 278.0
[M]- 780.52405 278.0
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.