CID 5277458

(3e)-3-(1,3-benzodioxol-5-ylmethylene)-1-benzyl-5-(4-phenoxyphenyl)pyrrol-2-one

Structural Information

Molecular Formula
C31H23NO4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/3\C=C(N(C3=O)CC4=CC=CC=C4)C5=CC=C(C=C5)OC6=CC=CC=C6
InChI
InChI=1S/C31H23NO4/c33-31-25(17-23-11-16-29-30(18-23)35-21-34-29)19-28(32(31)20-22-7-3-1-4-8-22)24-12-14-27(15-13-24)36-26-9-5-2-6-10-26/h1-19H,20-21H2/b25-17+
InChIKey
YQVZJWDHDRWVTL-KOEQRZSOSA-N
Compound name
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-benzyl-5-(4-phenoxyphenyl)pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.16272 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17000 214.8
[M+Na]+ 496.15194 221.5
[M-H]- 472.15544 231.3
[M+NH4]+ 491.19654 221.7
[M+K]+ 512.12588 216.5
[M+H-H2O]+ 456.15998 204.2
[M+HCOO]- 518.16092 232.9
[M+CH3COO]- 532.17657 223.7
[M+Na-2H]- 494.13739 212.0
[M]+ 473.16217 216.4
[M]- 473.16327 216.4
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.