CID 90659370

Isorhamnetin 3-o-(4""-o-p-coumaroyl)-glucoside

Structural Information

Molecular Formula
C31H28O14
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)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/b9-4+/t22-,26-,27-,29-,31+/m1/s1
InChIKey
LKWIXESNIMZHTI-ZNTBQNMRSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

624.1479 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.15518 239.1
[M+Na]+ 647.13712 240.9
[M+NH4]+ 642.18172 239.8
[M+K]+ 663.11106 244.7
[M-H]- 623.14062 233.8
[M+Na-2H]- 645.12257 258.2
[M]+ 624.14735 237.9
[M]- 624.14845 237.9
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.