PubChemLite - 618076-03-2 (C25H23BrFN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC(=C(C(=C4)Br)O)OC)/O)F

InChI

InChI=1S/C25H23BrFN3O5/c1-14-4-5-15(11-18(14)27)22(31)20-21(16-10-17(26)23(32)19(12-16)35-2)30(25(34)24(20)33)8-3-7-29-9-6-28-13-29/h4-6,9-13,21,31-32H,3,7-8H2,1-2H3/b22-20+

InChIKey

CWRSKHYPRZZNRI-LSDHQDQOSA-N

Compound name

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	544.08778	220.1
[M+Na]+	566.06972	230.3
[M-H]-	542.07322	229.2
[M+NH4]+	561.11432	227.8
[M+K]+	582.04366	217.2
[M+H-H2O]+	526.07776	216.5
[M+HCOO]-	588.07870	232.3
[M+CH3COO]-	602.09435	239.1
[M+Na-2H]-	564.05517	212.6
[M]+	543.07995	239.5
[M]-	543.08105	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.08778

220.1

[M+Na]+

566.06972

230.3

[M-H]-

542.07322

229.2

[M+NH4]+

561.11432

227.8

[M+K]+

582.04366

217.2

[M+H-H2O]+

526.07776

216.5

[M+HCOO]-

588.07870

232.3

[M+CH3COO]-

602.09435

239.1

[M+Na-2H]-

564.05517

212.6

[M]+

543.07995

239.5

[M]-

543.08105

239.5

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

618076-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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