CID 129904716

5-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-8-hydroxy-3-methyl-isochromen-1-one

Structural Information

Molecular Formula
C15H16O8
SMILES
CC1=CC2=C(C=CC(=C2C(=O)O1)O)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H16O8/c1-6-4-7-9(3-2-8(17)11(7)14(20)21-6)22-15-13(19)12(18)10(5-16)23-15/h2-4,10,12-13,15-19H,5H2,1H3/t10-,12-,13-,15+/m1/s1
InChIKey
WGCOPKLBUIRFCC-OPQSFPLASA-N
Compound name
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0845 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09178 167.9
[M+Na]+ 347.07372 177.1
[M-H]- 323.07722 173.1
[M+NH4]+ 342.11832 180.2
[M+K]+ 363.04766 176.2
[M+H-H2O]+ 307.08176 162.5
[M+HCOO]- 369.08270 183.1
[M+CH3COO]- 383.09835 200.6
[M+Na-2H]- 345.05917 169.9
[M]+ 324.08395 172.0
[M]- 324.08505 172.0
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.