PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(2,6-dimethyl-4-morpholinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C23H28N4O3S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CC(OC(C4)C)C)/SC1=S

InChI

InChI=1S/C23H28N4O3S2/c1-5-6-9-27-22(29)18(32-23(27)31)11-17-20(25-12-15(3)30-16(4)13-25)24-19-14(2)8-7-10-26(19)21(17)28/h7-8,10-11,15-16H,5-6,9,12-13H2,1-4H3/b18-11-

InChIKey

HIHHQDKHAWBOLQ-WQRHYEAKSA-N

Compound name

(5Z)-3-butyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	473.16756	214.1
[M+Na]+	495.14950	223.6
[M-H]-	471.15300	219.7
[M+NH4]+	490.19410	220.1
[M+K]+	511.12344	215.7
[M+H-H2O]+	455.15754	206.1
[M+HCOO]-	517.15848	215.8
[M+CH3COO]-	531.17413	220.8
[M+Na-2H]-	493.13495	205.9
[M]+	472.15973	217.1
[M]-	472.16083	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16756

214.1

[M+Na]+

495.14950

223.6

[M-H]-

471.15300

219.7

[M+NH4]+

490.19410

220.1

[M+K]+

511.12344

215.7

[M+H-H2O]+

455.15754

206.1

[M+HCOO]-

517.15848

215.8

[M+CH3COO]-

531.17413

220.8

[M+Na-2H]-

493.13495

205.9

[M]+

472.15973

217.1

[M]-

472.16083

217.1

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

3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(2,6-dimethyl-4-morpholinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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