CID 42607635

3,4,2',3',4',6',alpha-heptahydroxychalcone 2'-glucoside

Structural Information

Molecular Formula
C21H22O13
SMILES
C1=CC(=C(C=C1/C=C(/C(=O)C2=C(C(=C(C=C2O)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)\O)O)O
InChI
InChI=1S/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-5,13,17-19,21-27,29-32H,6H2/b11-4-/t13-,17-,18-,19-,21+/m1/s1
InChIKey
RJTJWBXACHKQNE-ZHSGHMAKSA-N
Compound name
(Z)-3-(3,4-dihydroxyphenyl)-2-hydroxy-1-[3,4,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.10605 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.113326 205.6
[M+Na]+ 505.095268 211.3
[M-H]- 481.098774 203.7
[M+NH4]+ 500.139873 204.6
[M+K]+ 521.069208 208.4
[M+H-H2O]+ 465.103310 196.9
[M+HCOO]- 527.104251 211.0
[M+CH3COO]- 541.119901 226.7
[M+Na-2H]- 503.080716 229.4
[M]+ 482.10550142 216.4
[M]- 482.10659858 216.4
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.