CID 102272975

3-(1,3-benzodioxol-5-yl)-7-[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dimethoxychromen-4-one

Structural Information

Molecular Formula
C30H34O17
SMILES
COC1=CC(=C(C2=C1C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C30H34O17/c1-39-15-6-16(26(40-2)27-19(15)20(33)12(9-41-27)11-3-4-13-14(5-11)43-10-42-13)44-30-25(38)28(22(35)18(8-32)46-30)47-29-24(37)23(36)21(34)17(7-31)45-29/h3-6,9,17-18,21-25,28-32,34-38H,7-8,10H2,1-2H3/t17-,18-,21-,22-,23+,24-,25-,28+,29+,30-/m1/s1
InChIKey
UZMUXJILTAIJOS-PGNIFTOHSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.1796 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18688 251.9
[M+Na]+ 689.16882 253.8
[M-H]- 665.17232 248.1
[M+NH4]+ 684.21342 253.3
[M+K]+ 705.14276 256.1
[M+H-H2O]+ 649.17686 249.2
[M+HCOO]- 711.17780 254.8
[M+CH3COO]- 725.19345 258.4
[M+Na-2H]- 687.15427 271.7
[M]+ 666.17905 260.5
[M]- 666.18015 260.5
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.