PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[4-(2-hydroxyethyl)-1-piperazinyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C22H27N5O3S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)/SC1=S

InChI

InChI=1S/C22H27N5O3S2/c1-2-3-7-27-21(30)17(32-22(27)31)15-16-19(25-11-9-24(10-12-25)13-14-28)23-18-6-4-5-8-26(18)20(16)29/h4-6,8,15,28H,2-3,7,9-14H2,1H3/b17-15-

InChIKey

DITRCBFNRIQFAG-ICFOKQHNSA-N

Compound name

(5Z)-3-butyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-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]+	474.16280	211.5
[M+Na]+	496.14474	219.2
[M-H]-	472.14824	213.2
[M+NH4]+	491.18934	216.1
[M+K]+	512.11868	209.6
[M+H-H2O]+	456.15278	202.9
[M+HCOO]-	518.15372	211.7
[M+CH3COO]-	532.16937	216.6
[M+Na-2H]-	494.13019	204.7
[M]+	473.15497	211.7
[M]-	473.15607	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.16280

211.5

[M+Na]+

496.14474

219.2

[M-H]-

472.14824

213.2

[M+NH4]+

491.18934

216.1

[M+K]+

512.11868

209.6

[M+H-H2O]+

456.15278

202.9

[M+HCOO]-

518.15372

211.7

[M+CH3COO]-

532.16937

216.6

[M+Na-2H]-

494.13019

204.7

[M]+

473.15497

211.7

[M]-

473.15607

211.7

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-[4-(2-hydroxyethyl)-1-piperazinyl]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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