CID 6438582

2'',4''-bis-o-(4-hydroxycinnamoyl)astragalin

Structural Information

Molecular Formula
C39H32O15
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC2C(OC(C(C2O)OC(=O)/C=C/C3=CC=C(C=C3)O)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O
InChI
InChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+
InChIKey
FVUOCOCBVMNVGQ-IAGONARPSA-N
Compound name
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

740.17413 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.18141 260.7
[M+Na]+ 763.16335 263.3
[M+NH4]+ 758.20795 262.4
[M+K]+ 779.13729 266.8
[M-H]- 739.16685 257.1
[M+Na-2H]- 761.14880 281.9
[M]+ 740.17358 260.8
[M]- 740.17468 260.8
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

patents stripe