PubChemLite - 2-{[3-(1h-imidazol-1-yl)propyl]amino}-3-{(z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C22H24N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCOC)NCCCN4C=CN=C4

InChI

InChI=1S/C22H24N6O3S2/c1-15-5-3-9-27-19(15)25-18(24-6-4-8-26-10-7-23-14-26)16(20(27)29)13-17-21(30)28(11-12-31-2)22(32)33-17/h3,5,7,9-10,13-14,24H,4,6,8,11-12H2,1-2H3/b17-13-

InChIKey

GDWKQCSOCFVBFD-LGMDPLHJSA-N

Compound name

(5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-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]+	485.14241	213.8
[M+Na]+	507.12435	225.2
[M-H]-	483.12785	219.5
[M+NH4]+	502.16895	221.0
[M+K]+	523.09829	216.2
[M+H-H2O]+	467.13239	206.1
[M+HCOO]-	529.13333	223.0
[M+CH3COO]-	543.14898	221.6
[M+Na-2H]-	505.10980	208.8
[M]+	484.13458	221.6
[M]-	484.13568	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14241

213.8

[M+Na]+

507.12435

225.2

[M-H]-

483.12785

219.5

[M+NH4]+

502.16895

221.0

[M+K]+

523.09829

216.2

[M+H-H2O]+

467.13239

206.1

[M+HCOO]-

529.13333

223.0

[M+CH3COO]-

543.14898

221.6

[M+Na-2H]-

505.10980

208.8

[M]+

484.13458

221.6

[M]-

484.13568

221.6

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

2-{[3-(1h-imidazol-1-yl)propyl]amino}-3-{(z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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