CID 6245577

4-[4-(benzyloxy)-2-methylbenzoyl]-3-hydroxy-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C31H25N3O6
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CC4=CN=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])/O
InChI
InChI=1S/C31H25N3O6/c1-20-15-25(40-19-21-7-3-2-4-8-21)12-13-26(20)29(35)27-28(23-10-5-11-24(16-23)34(38)39)33(31(37)30(27)36)18-22-9-6-14-32-17-22/h2-17,28,35H,18-19H2,1H3/b29-27+
InChIKey
CRYIVJMFYWQZGP-ORIPQNMZSA-N
Compound name
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.1743 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.18158 230.2
[M+Na]+ 558.16352 232.4
[M-H]- 534.16702 241.8
[M+NH4]+ 553.20812 230.8
[M+K]+ 574.13746 221.8
[M+H-H2O]+ 518.17156 220.7
[M+HCOO]- 580.17250 246.2
[M+CH3COO]- 594.18815 240.0
[M+Na-2H]- 556.14897 227.9
[M]+ 535.17375 227.3
[M]- 535.17485 227.3
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.