CID 91884923

Icariside e5

Structural Information

Molecular Formula
C26H34O11
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO
InChI
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
InChIKey
UFFRBCKYXMEITK-RUBGFCLFSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

522.2101 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.21738 225.2
[M+Na]+ 545.19932 232.6
[M+NH4]+ 540.24392 225.2
[M+K]+ 561.17326 231.4
[M-H]- 521.20282 225.5
[M+Na-2H]- 543.18477 223.2
[M]+ 522.20955 225.6
[M]- 522.21065 225.6
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