PubChemLite - 2-(4-benzyl-1-piperazinyl)-9-methyl-3-[(z)-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C29H33N5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

InChI=1S/C29H33N5O2S2/c1-3-4-8-13-34-28(36)24(38-29(34)37)19-23-26(30-25-21(2)10-9-14-33(25)27(23)35)32-17-15-31(16-18-32)20-22-11-6-5-7-12-22/h5-7,9-12,14,19H,3-4,8,13,15-18,20H2,1-2H3/b24-19-

InChIKey

MAJBJTJQFVJAEP-CLCOLTQESA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	548.21488	232.7
[M+Na]+	570.19682	240.2
[M-H]-	546.20032	238.3
[M+NH4]+	565.24142	234.8
[M+K]+	586.17076	229.0
[M+H-H2O]+	530.20486	222.0
[M+HCOO]-	592.20580	233.2
[M+CH3COO]-	606.22145	236.8
[M+Na-2H]-	568.18227	224.3
[M]+	547.20705	233.1
[M]-	547.20815	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21488

232.7

[M+Na]+

570.19682

240.2

[M-H]-

546.20032

238.3

[M+NH4]+

565.24142

234.8

[M+K]+

586.17076

229.0

[M+H-H2O]+

530.20486

222.0

[M+HCOO]-

592.20580

233.2

[M+CH3COO]-

606.22145

236.8

[M+Na-2H]-

568.18227

224.3

[M]+

547.20705

233.1

[M]-

547.20815

233.1

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

2-(4-benzyl-1-piperazinyl)-9-methyl-3-[(z)-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe