CID 135873699

Chebi:147430

Structural Information

Molecular Formula
C32H30O14
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4O2)OC(=C3)C5=CC(=C(C=C5)O)OC)O[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,35-39H,12H2,1-3H3/t24-,27-,28?,29?,32+/m1/s1
InChIKey
NFPPBIREZBPVRP-RVPLXSFISA-N
Compound name
3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1636 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.170876 245.1
[M+Na]+ 661.152818 251.7
[M-H]- 637.156324 243.0
[M+NH4]+ 656.197423 248.1
[M+K]+ 677.126758 244.4
[M+H-H2O]+ 621.160860 237.8
[M+HCOO]- 683.161801 249.8
[M+CH3COO]- 697.177451 253.6
[M+Na-2H]- 659.138266 266.9
[M]+ 638.16305142 263.0
[M]- 638.16414858 263.0
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.