CID 10100240

[(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H28O13
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)34)22-13-21(36)27-20(35)11-18(12-24(27)42-22)41-31-29(39)30(28(38)25(14-32)43-31)44-26(37)9-4-15-2-6-17(33)7-3-15/h2-13,25,28-35,38-39H,14H2,1H3/b9-4+/t25-,28-,29-,30+,31-/m1/s1
InChIKey
AZHOJNKUISNFQR-MCQBNALESA-N
Compound name
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.16028 240.5
[M+Na]+ 631.14222 243.7
[M-H]- 607.14572 248.1
[M+NH4]+ 626.18682 235.9
[M+K]+ 647.11616 245.7
[M+H-H2O]+ 591.15026 227.8
[M+HCOO]- 653.15120 246.4
[M+CH3COO]- 667.16685 256.3
[M+Na-2H]- 629.12767 260.7
[M]+ 608.15245 245.2
[M]- 608.15355 245.2
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.