PubChemLite - 496771-25-6 (C25H27BrN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=CC=C4)Br)/O)OC

InChI

InChI=1S/C25H27BrN2O5/c1-16-14-18(6-7-20(16)32-2)23(29)21-22(17-4-3-5-19(26)15-17)28(25(31)24(21)30)9-8-27-10-12-33-13-11-27/h3-7,14-15,22,29H,8-13H2,1-2H3/b23-21+

InChIKey

NUYXEHPPJOSCPT-XTQSDGFTSA-N

Compound name

(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)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]+	515.11763	217.7
[M+Na]+	537.09957	224.6
[M-H]-	513.10307	228.6
[M+NH4]+	532.14417	224.7
[M+K]+	553.07351	213.5
[M+H-H2O]+	497.10761	214.1
[M+HCOO]-	559.10855	227.7
[M+CH3COO]-	573.12420	235.5
[M+Na-2H]-	535.08502	212.3
[M]+	514.10980	234.4
[M]-	514.11090	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.11763

217.7

[M+Na]+

537.09957

224.6

[M-H]-

513.10307

228.6

[M+NH4]+

532.14417

224.7

[M+K]+

553.07351

213.5

[M+H-H2O]+

497.10761

214.1

[M+HCOO]-

559.10855

227.7

[M+CH3COO]-

573.12420

235.5

[M+Na-2H]-

535.08502

212.3

[M]+

514.10980

234.4

[M]-

514.11090

234.4

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

496771-25-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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