CID 118008

Schembl16738772

Structural Information

Molecular Formula
C18H34O16
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H](C2O)O)OC([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10+,11-,12?,13+,14+,15?,16+,17+,18+/m0/s1
InChIKey
XJCCHWKNFMUJFE-CLYXNOERSA-N
Compound name
(2S,3R,5R)-4-[(2R,3R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

3462
Patents

506.1847 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.19198 211.5
[M+Na]+ 529.17392 212.3
[M+NH4]+ 524.21852 211.5
[M+K]+ 545.14786 215.0
[M-H]- 505.17742 204.1
[M+Na-2H]- 527.15937 229.4
[M]+ 506.18415 209.3
[M]- 506.18525 209.3
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

patents stripe