CID 5321765

(2e)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
InChI
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
InChIKey
ZUGCRBMNFSAUOC-YRNVUSSQSA-N
Compound name
(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

168
Patents

338.1518 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.8
[M+Na]+ 361.14102 187.3
[M-H]- 337.14452 184.9
[M+NH4]+ 356.18562 193.2
[M+K]+ 377.11496 182.0
[M+H-H2O]+ 321.14906 173.2
[M+HCOO]- 383.15000 199.2
[M+CH3COO]- 397.16565 209.2
[M+Na-2H]- 359.12647 179.1
[M]+ 338.15125 182.5
[M]- 338.15235 182.5
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

patents stripe