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]+ 433.149306 197.1
[M+Na]+ 455.131248 201.5
[M-H]- 431.134754 205.7
[M+NH4]+ 450.175853 201.9
[M+K]+ 471.105188 202.7
[M+H-H2O]+ 415.139290 190.0
[M+HCOO]- 477.140231 203.0
[M+CH3COO]- 491.155881 204.6
[M+Na-2H]- 453.116696 197.5
[M]+ 432.14148142 197.7
[M]- 432.14257858 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.