CID 129904717

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

Structural Information

Molecular Formula
C17H20O9
SMILES
C[C@@H](CC1=CC2=C(C=CC(=C2C(=O)O1)O)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H20O9/c1-7(19)4-8-5-9-11(3-2-10(20)13(9)16(23)24-8)25-17-15(22)14(21)12(6-18)26-17/h2-3,5,7,12,14-15,17-22H,4,6H2,1H3/t7-,12+,14+,15+,17-/m0/s1
InChIKey
ZOBVKQZFEOKYCD-DFLGOZCNSA-N
Compound name
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11072 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11800 179.9
[M+Na]+ 391.09994 186.9
[M-H]- 367.10344 183.3
[M+NH4]+ 386.14454 189.3
[M+K]+ 407.07388 186.5
[M+H-H2O]+ 351.10798 174.2
[M+HCOO]- 413.10892 191.9
[M+CH3COO]- 427.12457 208.2
[M+Na-2H]- 389.08539 179.5
[M]+ 368.11017 183.7
[M]- 368.11127 183.7
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.