5-(4-bromophenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C25H21BrN2O5)

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)Br)/O)OC

InChI

InChI=1S/C25H21BrN2O5/c1-32-19-10-7-17(12-20(19)33-2)23(29)21-22(16-5-8-18(26)9-6-16)28(25(31)24(21)30)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21-

InChIKey

SHPCMNZOHCIJOE-LNVKXUELSA-N

Compound name

(4Z)-5-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-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]+	509.070676	212.2
[M+Na]+	531.052618	221.4
[M-H]-	507.056124	223.7
[M+NH4]+	526.097223	220.7
[M+K]+	547.026558	209.3
[M+H-H2O]+	491.060660	208.2
[M+HCOO]-	553.061601	227.0
[M+CH3COO]-	567.077251	233.9
[M+Na-2H]-	529.038066	209.2
[M]+	508.06285142	232.0
[M]-	508.06394858	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.070676

212.2

[M+Na]+

531.052618

221.4

[M-H]-

507.056124

223.7

[M+NH4]+

526.097223

220.7

[M+K]+

547.026558

209.3

[M+H-H2O]+

491.060660

208.2

[M+HCOO]-

553.061601

227.0

[M+CH3COO]-

567.077251

233.9

[M+Na-2H]-

529.038066

209.2

[M]+

508.06285142

232.0

[M]-

508.06394858

232.0

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

5-(4-bromophenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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