CID 78225222

D-xylotriono-1,5-lactone

Structural Information

Molecular Formula
C15H24O13
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]3COC(=O)[C@@H]([C@H]3O)O)O)O)O
InChI
InChI=1S/C15H24O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-12,14-22H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,14+,15+/m1/s1
InChIKey
GBPWGBKZMRUFCA-WKURFPTNSA-N
Compound name
(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-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1217 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12898 190.0
[M+Na]+ 435.11092 191.3
[M-H]- 411.11442 191.8
[M+NH4]+ 430.15552 191.1
[M+K]+ 451.08486 194.6
[M+H-H2O]+ 395.11896 182.2
[M+HCOO]- 457.11990 191.0
[M+CH3COO]- 471.13555 215.1
[M+Na-2H]- 433.09637 186.9
[M]+ 412.12115 186.4
[M]- 412.12225 186.4
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.