CID 5277456

(3e)-1-benzyl-3-[(3,4-dimethoxyphenyl)methylene]-5-(4-phenoxyphenyl)pyrrol-2-one

Structural Information

Molecular Formula
C32H27NO4
SMILES
COC1=C(C=C(C=C1)/C=C/2\C=C(N(C2=O)CC3=CC=CC=C3)C4=CC=C(C=C4)OC5=CC=CC=C5)OC
InChI
InChI=1S/C32H27NO4/c1-35-30-18-13-24(20-31(30)36-2)19-26-21-29(33(32(26)34)22-23-9-5-3-6-10-23)25-14-16-28(17-15-25)37-27-11-7-4-8-12-27/h3-21H,22H2,1-2H3/b26-19+
InChIKey
FARCCVPNRFFBRJ-LGUFXXKBSA-N
Compound name
(3E)-1-benzyl-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.194 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20128 223.6
[M+Na]+ 512.18322 229.7
[M-H]- 488.18672 237.7
[M+NH4]+ 507.22782 229.8
[M+K]+ 528.15716 222.5
[M+H-H2O]+ 472.19126 210.1
[M+HCOO]- 534.19220 243.8
[M+CH3COO]- 548.20785 231.5
[M+Na-2H]- 510.16867 220.3
[M]+ 489.19345 226.1
[M]- 489.19455 226.1
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.