CID 42607622

4,2',4'-trihydroxy-6'-methoxychalcone 4,4'-di-beta-glucoside

Structural Information

Molecular Formula
C28H34O15
SMILES
COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C28H34O15/c1-39-17-9-14(41-28-26(38)24(36)22(34)19(11-30)43-28)8-16(32)20(17)15(31)7-4-12-2-5-13(6-3-12)40-27-25(37)23(35)21(33)18(10-29)42-27/h2-9,18-19,21-30,32-38H,10-11H2,1H3/b7-4+
InChIKey
KTDKYPISSSYDJT-QPJJXVBHSA-N
Compound name
(E)-1-[2-hydroxy-6-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[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

1
Patents

610.18976 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19704 235.5
[M+Na]+ 633.17898 238.7
[M-H]- 609.18248 231.3
[M+NH4]+ 628.22358 236.3
[M+K]+ 649.15292 233.4
[M+H-H2O]+ 593.18702 224.5
[M+HCOO]- 655.18796 238.3
[M+CH3COO]- 669.20361 254.8
[M+Na-2H]- 631.16443 258.5
[M]+ 610.18921 242.7
[M]- 610.19031 242.7
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.