CID 42607644

3'-prenyl-2',6',beta-trihydroxy-4'-methoxychalcone

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C(\C2=CC=CC=C2)/O)O)OC)C
InChI
InChI=1S/C21H22O5/c1-13(2)9-10-15-19(26-3)12-18(24)20(21(15)25)17(23)11-16(22)14-7-5-4-6-8-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b16-11+
InChIKey
HMQRDNHFLNJCIX-LFIBNONCSA-N
Compound name
(E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 183.8
[M+Na]+ 377.13595 189.3
[M-H]- 353.13945 186.5
[M+NH4]+ 372.18055 194.6
[M+K]+ 393.10989 184.6
[M+H-H2O]+ 337.14399 176.4
[M+HCOO]- 399.14493 199.8
[M+CH3COO]- 413.16058 210.1
[M+Na-2H]- 375.12140 180.5
[M]+ 354.14618 184.4
[M]- 354.14728 184.4
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.