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

3468
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 210.0
[M+Na]+ 529.17392 208.4
[M-H]- 505.17742 204.3
[M+NH4]+ 524.21852 209.1
[M+K]+ 545.14786 208.3
[M+H-H2O]+ 489.18196 199.9
[M+HCOO]- 551.18290 211.5
[M+CH3COO]- 565.19855 229.8
[M+Na-2H]- 527.15937 233.8
[M]+ 506.18415 210.6
[M]- 506.18525 210.6
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

patents stripe