618074-73-0 (C31H25FN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5)/O)F

InChI

InChI=1S/C31H25FN2O5/c1-38-26-14-11-23(16-25(26)32)29(35)27-28(34(31(37)30(27)36)18-21-8-5-15-33-17-21)22-9-12-24(13-10-22)39-19-20-6-3-2-4-7-20/h2-17,28,35H,18-19H2,1H3/b29-27-

InChIKey

VNFNKNSDRGJADI-OHYPFYFLSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	525.182016	227.8
[M+Na]+	547.163958	233.4
[M-H]-	523.167464	238.3
[M+NH4]+	542.208563	230.4
[M+K]+	563.137898	226.0
[M+H-H2O]+	507.172000	213.5
[M+HCOO]-	569.172941	242.4
[M+CH3COO]-	583.188591	233.8
[M+Na-2H]-	545.149406	222.0
[M]+	524.17419142	227.2
[M]-	524.17528858	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.182016

227.8

[M+Na]+

547.163958

233.4

[M-H]-

523.167464

238.3

[M+NH4]+

542.208563

230.4

[M+K]+

563.137898

226.0

[M+H-H2O]+

507.172000

213.5

[M+HCOO]-

569.172941

242.4

[M+CH3COO]-

583.188591

233.8

[M+Na-2H]-

545.149406

222.0

[M]+

524.17419142

227.2

[M]-

524.17528858

227.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

618074-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe