CID 440222

13-(beta-d-glucosyloxy)docosanoic acid

Structural Information

Molecular Formula
C28H54O8
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1
InChIKey
MVSYTBQOJXSHFZ-SFOFOFCKSA-N
Compound name
13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

518.3819 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.38918 233.9
[M+Na]+ 541.37112 230.3
[M-H]- 517.37462 227.5
[M+NH4]+ 536.41572 227.5
[M+K]+ 557.34506 227.1
[M+H-H2O]+ 501.37916 225.5
[M+HCOO]- 563.38010 242.3
[M+CH3COO]- 577.39575 239.8
[M+Na-2H]- 539.35657 223.9
[M]+ 518.38135 238.9
[M]- 518.38245 238.9
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.