PubChemLite - 618072-97-2 (C24H22FN3O5)

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)/O)F

InChI

InChI=1S/C24H22FN3O5/c1-33-19-7-6-16(13-18(19)25)22(30)20-21(15-4-2-5-17(29)12-15)28(24(32)23(20)31)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,21,29-30H,3,9-10H2,1H3/b22-20+

InChIKey

LXCDQPGRWJWQNZ-LSDHQDQOSA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)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]+	452.16164	205.5
[M+Na]+	474.14358	212.6
[M-H]-	450.14708	211.9
[M+NH4]+	469.18818	212.1
[M+K]+	490.11752	206.1
[M+H-H2O]+	434.15162	194.6
[M+HCOO]-	496.15256	220.0
[M+CH3COO]-	510.16821	227.4
[M+Na-2H]-	472.12903	198.4
[M]+	451.15381	205.5
[M]-	451.15491	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16164

205.5

[M+Na]+

474.14358

212.6

[M-H]-

450.14708

211.9

[M+NH4]+

469.18818

212.1

[M+K]+

490.11752

206.1

[M+H-H2O]+

434.15162

194.6

[M+HCOO]-

496.15256

220.0

[M+CH3COO]-

510.16821

227.4

[M+Na-2H]-

472.12903

198.4

[M]+

451.15381

205.5

[M]-

451.15491

205.5

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

618072-97-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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