CID 137333909

D-xylotetraono-1,5-lactone

Structural Information

Molecular Formula
C20H32O17
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]4COC(=O)[C@@H]([C@H]4O)O)O)O)O
InChI
InChI=1S/C20H32O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-16,18-29H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,18+,19+,20+/m1/s1
InChIKey
URBPSIJAPPFFDR-NMABQMPMSA-N
Compound name
(3R,4R,5R)-5-[(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-3,4-dihydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.16394 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.17122 225.4
[M+Na]+ 567.15316 223.1
[M-H]- 543.15666 216.5
[M+NH4]+ 562.19776 223.7
[M+K]+ 583.12710 225.1
[M+H-H2O]+ 527.16120 220.5
[M+HCOO]- 589.16214 225.9
[M+CH3COO]- 603.17779 230.3
[M+Na-2H]- 565.13861 248.7
[M]+ 544.16339 220.5
[M]- 544.16449 220.5
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.