CID 23724744

Thc 4'-glucoside

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
ZYUSTWOCCKABCY-JSYAWONVSA-N
Compound name
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

434.1213 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 200.1
[M+Na]+ 457.11052 208.9
[M+NH4]+ 452.15512 201.4
[M+K]+ 473.08446 207.9
[M-H]- 433.11402 200.8
[M+Na-2H]- 455.09597 199.9
[M]+ 434.12075 200.9
[M]- 434.12185 200.9
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

patents stripe