CID 91856229

D-xylotetraonate

Structural Information

Molecular Formula
C20H34O18
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]([C@H](C(=O)O)O)O)O)O)O
InChI
InChI=1S/C20H34O18/c21-1-6(10(24)13(27)17(31)32)36-19-15(29)11(25)8(3-34-19)38-20-16(30)12(26)7(4-35-20)37-18-14(28)9(23)5(22)2-33-18/h5-16,18-30H,1-4H2,(H,31,32)/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,18+,19+,20+/m1/s1
InChIKey
ODPPUXHVJBBEHZ-NMABQMPMSA-N
Compound name
(2R,3R,4R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1745 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.18178 224.1
[M+Na]+ 585.16372 220.9
[M-H]- 561.16722 218.4
[M+NH4]+ 580.20832 222.9
[M+K]+ 601.13766 222.1
[M+H-H2O]+ 545.17176 215.6
[M+HCOO]- 607.17270 225.0
[M+CH3COO]- 621.18835 229.4
[M+Na-2H]- 583.14917 248.4
[M]+ 562.17395 224.2
[M]- 562.17505 224.2
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.