CID 102147470

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]oxychromen-4-one

Structural Information

Molecular Formula
C28H30O15
SMILES
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)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/C28H30O15/c29-7-18-21(32)23(34)24(35)27(41-18)43-26-22(33)19(8-30)42-28(25(26)36)40-12-2-3-13-16(6-12)37-9-14(20(13)31)11-1-4-15-17(5-11)39-10-38-15/h1-6,9,18-19,21-30,32-36H,7-8,10H2/t18-,19-,21-,22-,23+,24-,25-,26+,27+,28-/m1/s1
InChIKey
MVXVJUZTOCOJJR-WITZSWEQSA-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]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.15845 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.16573 242.8
[M+Na]+ 629.14767 244.5
[M-H]- 605.15117 238.4
[M+NH4]+ 624.19227 244.0
[M+K]+ 645.12161 248.1
[M+H-H2O]+ 589.15571 238.9
[M+HCOO]- 651.15665 245.7
[M+CH3COO]- 665.17230 249.6
[M+Na-2H]- 627.13312 261.9
[M]+ 606.15790 251.5
[M]- 606.15900 251.5
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.