CID 101227525

Isovitexin 7-(6'''-(e)-p-coumaroylglucoside)

Structural Information

Molecular Formula
C36H36O17
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1
InChIKey
NUFCZKSATPHTRO-RPWCKPLOSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.20253 258.6
[M+Na]+ 763.18447 260.1
[M+NH4]+ 758.22907 259.5
[M+K]+ 779.15841 265.4
[M-H]- 739.18797 253.9
[M+Na-2H]- 761.16992 280.1
[M]+ 740.19470 257.9
[M]- 740.19580 257.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.