CID 11742190

3'-geranyl-2',3,4,4'-tetrahydroxychalcone

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C
InChI
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+
InChIKey
WWJVSOYKRSDSDN-PIRRJUBYSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

408.19366 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.4
[M+Na]+ 431.182878 204.9
[M-H]- 407.186384 201.4
[M+NH4]+ 426.227483 208.5
[M+K]+ 447.156818 198.2
[M+H-H2O]+ 391.190920 192.9
[M+HCOO]- 453.191861 213.7
[M+CH3COO]- 467.207511 219.9
[M+Na-2H]- 429.168326 193.9
[M]+ 408.19311142 200.2
[M]- 408.19420858 200.2
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

No patent data available for this compound.