CID 42607585

3,4-dihydroxychalcone 4-beta-l-arabinopyranosyl-(1->4)-galactoside

Structural Information

Molecular Formula
C26H30O12
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3)/C=C/C(=O)C4=CC=CC=C4)O)CO)O)O)O
InChI
InChI=1S/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2/b8-6+/t17-,19+,20-,21+,22+,23+,24-,25+,26+/m0/s1
InChIKey
JXPISHHFQKDJPD-ZJEJXGDJSA-N
Compound name
(E)-3-[4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

534.1737 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18098 222.5
[M+Na]+ 557.16292 222.7
[M-H]- 533.16642 226.7
[M+NH4]+ 552.20752 219.3
[M+K]+ 573.13686 223.4
[M+H-H2O]+ 517.17096 212.0
[M+HCOO]- 579.17190 225.2
[M+CH3COO]- 593.18755 238.7
[M+Na-2H]- 555.14837 216.6
[M]+ 534.17315 220.1
[M]- 534.17425 220.1
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

patents stripe