CID 100984955

[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C32H30O12
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC=CC=C5)OC
InChI
InChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27-,28+,31-,32-/m1/s1
InChIKey
FOWHMJBXCXWUGU-MICCRCDHSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1737 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.18098 242.1
[M+Na]+ 629.16292 245.5
[M-H]- 605.16642 251.7
[M+NH4]+ 624.20752 238.8
[M+K]+ 645.13686 247.1
[M+H-H2O]+ 589.17096 228.9
[M+HCOO]- 651.17190 250.6
[M+CH3COO]- 665.18755 257.7
[M+Na-2H]- 627.14837 238.8
[M]+ 606.17315 248.3
[M]- 606.17425 248.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.