PubChemLite - 618072-95-0 (C25H23BrFN3O6)

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(=C(C(=C4)Br)O)OC)/O)F

InChI

InChI=1S/C25H23BrFN3O6/c1-35-18-5-4-14(11-17(18)27)22(31)20-21(15-10-16(26)23(32)19(12-15)36-2)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

KRPDNHUZHAYFNY-LSDHQDQOSA-N

Compound name

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-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]+	560.08272	221.5
[M+Na]+	582.06466	231.2
[M-H]-	558.06816	230.5
[M+NH4]+	577.10926	228.3
[M+K]+	598.03860	218.9
[M+H-H2O]+	542.07270	217.7
[M+HCOO]-	604.07364	233.7
[M+CH3COO]-	618.08929	241.2
[M+Na-2H]-	580.05011	214.2
[M]+	559.07489	242.0
[M]-	559.07599	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.08272

221.5

[M+Na]+

582.06466

231.2

[M-H]-

558.06816

230.5

[M+NH4]+

577.10926

228.3

[M+K]+

598.03860

218.9

[M+H-H2O]+

542.07270

217.7

[M+HCOO]-

604.07364

233.7

[M+CH3COO]-

618.08929

241.2

[M+Na-2H]-

580.05011

214.2

[M]+

559.07489

242.0

[M]-

559.07599

242.0

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

618072-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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