CID 5470456

Nsc702045

Structural Information

Molecular Formula
C27H25NO6
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=NC(=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C27H25NO6/c1-31-24-14-10-18(16-26(24)33-3)8-12-22(29)20-6-5-7-21(28-20)23(30)13-9-19-11-15-25(32-2)27(17-19)34-4/h5-17H,1-4H3/b12-8+,13-9+
InChIKey
BEVKCQHNFCLRSS-QHKWOANTSA-N
Compound name
(E)-3-(3,4-dimethoxyphenyl)-1-[6-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyridin-2-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.16818 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17546 211.2
[M+Na]+ 482.15740 217.3
[M-H]- 458.16090 219.3
[M+NH4]+ 477.20200 217.6
[M+K]+ 498.13134 213.0
[M+H-H2O]+ 442.16544 199.4
[M+HCOO]- 504.16638 230.6
[M+CH3COO]- 518.18203 235.0
[M+Na-2H]- 480.14285 209.2
[M]+ 459.16763 218.5
[M]- 459.16873 218.5
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.