CID 163010745

(2s,3r,4s,5s,6r)-2-[[(2s)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C22H24O9
SMILES
C1CC2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@@H]1C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2/t14-,18+,19+,20-,21+,22+/m0/s1
InChIKey
DAAHQQTYFSSUOU-AUSUTTJNSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.14203 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14931 197.1
[M+Na]+ 455.13125 201.5
[M-H]- 431.13475 205.7
[M+NH4]+ 450.17585 201.9
[M+K]+ 471.10519 202.7
[M+H-H2O]+ 415.13929 190.0
[M+HCOO]- 477.14023 203.0
[M+CH3COO]- 491.15588 204.6
[M+Na-2H]- 453.11670 197.5
[M]+ 432.14148 197.7
[M]- 432.14258 197.7
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.