CID 5987013

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

Structural Information

Molecular Formula
C26H21N3O6
SMILES
C=CCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])/O
InChI
InChI=1S/C26H21N3O6/c1-2-13-35-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(14-19)29(33)34)28(26(32)25(22)31)16-17-5-4-12-27-15-17/h2-12,14-15,23,30H,1,13,16H2/b24-22-
InChIKey
QFSJFHRPFACTFJ-GYHWCHFESA-N
Compound name
(4Z)-4-[hydroxy-(4-prop-2-enoxyphenyl)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

471.14304 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.15032 213.0
[M+Na]+ 494.13226 216.5
[M-H]- 470.13576 221.9
[M+NH4]+ 489.17686 217.0
[M+K]+ 510.10620 206.0
[M+H-H2O]+ 454.14030 205.5
[M+HCOO]- 516.14124 230.3
[M+CH3COO]- 530.15689 227.1
[M+Na-2H]- 492.11771 211.8
[M]+ 471.14249 210.4
[M]- 471.14359 210.4
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.