CID 445968

Deoxy-2-fluoro-beta-d-cellotrioside

Structural Information

Molecular Formula
C18H31FO15
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]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)F)O)CO)CO)O)O)O)O
InChI
InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKey
BZNXZJAUEMJQJB-QSCMNUSVSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1647 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17198 215.7
[M+Na]+ 529.15392 215.2
[M-H]- 505.15742 207.1
[M+NH4]+ 524.19852 214.5
[M+K]+ 545.12786 215.5
[M+H-H2O]+ 489.16196 209.4
[M+HCOO]- 551.16290 216.9
[M+CH3COO]- 565.17855 233.6
[M+Na-2H]- 527.13937 239.1
[M]+ 506.16415 211.3
[M]- 506.16525 211.3
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.