CID 25203622

13-[o(2')-beta-d-glucopyranosyl-beta-d-glucopyranosyloxy]docosanoate o(6'')-acetate

Structural Information

Molecular Formula
C36H66O14
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O
InChI
InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1
InChIKey
DYDPBEMJTPLKEJ-BNKHDULBSA-N
Compound name
13-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

722.44525 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.45253 267.6
[M+Na]+ 745.43447 266.6
[M-H]- 721.43797 264.9
[M+NH4]+ 740.47907 266.0
[M+K]+ 761.40841 265.7
[M+H-H2O]+ 705.44251 267.6
[M+HCOO]- 767.44345 279.2
[M+CH3COO]- 781.45910 276.8
[M+Na-2H]- 743.41992 284.6
[M]+ 722.44470 263.6
[M]- 722.44580 263.6
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

No patent data available for this compound.