CID 102274273

3-[(2s,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one

Structural Information

Molecular Formula
C29H34O18
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
InChI
InChI=1S/C29H34O18/c1-40-12-6-9(4-5-10(12)31)22-27(18(36)14-17(35)24(41-2)20(38)26(42-3)23(14)45-22)47-29-21(39)25(16(34)13(7-30)44-29)46-28-19(37)15(33)11(32)8-43-28/h4-6,11,13,15-16,19,21,25,28-35,37-39H,7-8H2,1-3H3/t11-,13+,15-,16-,19+,21+,25-,28-,29-/m0/s1
InChIKey
WDUYBXKVCQBWDD-AQGLRJEBSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.1745 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.18178 247.1
[M+Na]+ 693.16372 250.9
[M-H]- 669.16722 243.3
[M+NH4]+ 688.20832 248.5
[M+K]+ 709.13766 245.8
[M+H-H2O]+ 653.17176 241.2
[M+HCOO]- 715.17270 250.3
[M+CH3COO]- 729.18835 254.1
[M+Na-2H]- 691.14917 270.6
[M]+ 670.17395 255.5
[M]- 670.17505 255.5
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.