CID 90657756

Isorhamnetin 3-o-(3"",6""-o-di-p-coumaroyl)-glucoside

Structural Information

Molecular Formula
C40H34O16
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1
InChIKey
CQKFGYQBBQNDQG-NKXGADSASA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

770.1847 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.19198 265.8
[M+Na]+ 793.17392 268.4
[M+NH4]+ 788.21852 267.6
[M+K]+ 809.14786 271.9
[M-H]- 769.17742 262.4
[M+Na-2H]- 791.15937 287.5
[M]+ 770.18415 266.0
[M]- 770.18525 266.0
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.