618075-07-3 (C24H22FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC=CC=C4)/O)F

InChI

InChI=1S/C24H22FN3O4/c1-32-19-9-8-17(14-18(19)25)22(29)20-21(16-6-3-2-4-7-16)28(24(31)23(20)30)12-5-11-27-13-10-26-15-27/h2-4,6-10,13-15,21,29H,5,11-12H2,1H3/b22-20+

InChIKey

WTHRVWONBWMSRL-LSDHQDQOSA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-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]+	436.166696	202.9
[M+Na]+	458.148638	210.0
[M-H]-	434.152144	210.2
[M+NH4]+	453.193243	210.7
[M+K]+	474.122578	203.4
[M+H-H2O]+	418.156680	191.5
[M+HCOO]-	480.157621	218.8
[M+CH3COO]-	494.173271	225.9
[M+Na-2H]-	456.134086	196.5
[M]+	435.15887142	202.9
[M]-	435.15996858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.166696

202.9

[M+Na]+

458.148638

210.0

[M-H]-

434.152144

210.2

[M+NH4]+

453.193243

210.7

[M+K]+

474.122578

203.4

[M+H-H2O]+

418.156680

191.5

[M+HCOO]-

480.157621

218.8

[M+CH3COO]-

494.173271

225.9

[M+Na-2H]-

456.134086

196.5

[M]+

435.15887142

202.9

[M]-

435.15996858

202.9

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

618075-07-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe