CID 5459194

Nsc641522

Structural Information

Molecular Formula
C21H22O5
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=CC(=C2)CC=C)OC)O)OC
InChI
InChI=1S/C21H22O5/c1-5-6-15-11-16(21(23)20(13-15)26-4)17(22)9-7-14-8-10-18(24-2)19(12-14)25-3/h5,7-13,23H,1,6H2,2-4H3/b9-7+
InChIKey
ULTGOGCFAAQLHT-VQHVLOKHSA-N
Compound name
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-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 182.6
[M+Na]+ 377.13595 190.4
[M-H]- 353.13945 188.3
[M+NH4]+ 372.18055 195.2
[M+K]+ 393.10989 186.2
[M+H-H2O]+ 337.14399 174.4
[M+HCOO]- 399.14493 203.6
[M+CH3COO]- 413.16058 214.7
[M+Na-2H]- 375.12140 182.0
[M]+ 354.14618 188.6
[M]- 354.14728 188.6
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.