CID 52940205

(1,3)-beta-xylotetraose

Structural Information

Molecular Formula
C20H34O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
InChI
InChI=1S/C20H34O17/c21-5-1-32-18(10(26)9(5)25)36-15-7(23)3-34-20(12(15)28)37-16-8(24)4-33-19(13(16)29)35-14-6(22)2-31-17(30)11(14)27/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20+/m1/s1
InChIKey
YIMKISJWNJZSQI-JTOFAPFQSA-N
Compound name
(2R,3R,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.1796 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18688 223.4
[M+Na]+ 569.16882 222.1
[M+NH4]+ 564.21342 221.9
[M+K]+ 585.14276 229.0
[M-H]- 545.17232 214.5
[M+Na-2H]- 567.15427 241.8
[M]+ 546.17905 219.8
[M]- 546.18015 219.8
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.