CID 91854176

D-xylotrionate

Structural Information

Molecular Formula
C15H26O14
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](CO)[C@@H]([C@H](C(=O)O)O)O)O)O)O
InChI
InChI=1S/C15H26O14/c16-1-5(8(19)10(21)13(24)25)28-15-12(23)9(20)6(3-27-15)29-14-11(22)7(18)4(17)2-26-14/h4-12,14-23H,1-3H2,(H,24,25)/t4-,5-,6-,7+,8+,9+,10-,11-,12-,14+,15+/m1/s1
InChIKey
BVISSQNVOKXBRV-WKURFPTNSA-N
Compound name
(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.13226 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13954 188.2
[M+Na]+ 453.12148 186.2
[M-H]- 429.12498 182.9
[M+NH4]+ 448.16608 188.0
[M+K]+ 469.09542 190.6
[M+H-H2O]+ 413.12952 181.1
[M+HCOO]- 475.13046 186.7
[M+CH3COO]- 489.14611 215.5
[M+Na-2H]- 451.10693 223.2
[M]+ 430.13171 202.6
[M]- 430.13281 202.6
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

No patent data available for this compound.