CID 11135975

3-[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one

Structural Information

Molecular Formula
C29H34O16
SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C29H34O16/c1-38-12-4-5-13-14(8-12)42-26(11-6-15(39-2)20(32)16(7-11)40-3)27(19(13)31)45-28-24(36)22(34)18(10-41-28)44-29-25(37)23(35)21(33)17(9-30)43-29/h4-8,17-18,21-25,28-30,32-37H,9-10H2,1-3H3/t17-,18-,21+,22+,23+,24-,25-,28+,29+/m1/s1
InChIKey
RVPRFBGAJPXOAQ-QXIQIBIYSA-N
Compound name
3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1847 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.19198 245.4
[M+Na]+ 661.17392 249.1
[M-H]- 637.17742 241.2
[M+NH4]+ 656.21852 246.6
[M+K]+ 677.14786 243.6
[M+H-H2O]+ 621.18196 238.0
[M+HCOO]- 683.18290 248.4
[M+CH3COO]- 697.19855 252.2
[M+Na-2H]- 659.15937 267.9
[M]+ 638.18415 254.3
[M]- 638.18525 254.3
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.