PubChemLite - 3-[(e)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-furylmethyl)amino]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C24H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C/3\C(=O)N(C(=S)S3)C4CCCCC4)NCC5=CC=CO5

InChI

InChI=1S/C24H24N4O3S2/c1-15-7-5-11-27-21(15)26-20(25-14-17-10-6-12-31-17)18(22(27)29)13-19-23(30)28(24(32)33-19)16-8-3-2-4-9-16/h5-7,10-13,16,25H,2-4,8-9,14H2,1H3/b19-13+

InChIKey

OBLUKYXGOJYHII-CPNJWEJPSA-N

Compound name

(5E)-3-cyclohexyl-5-[[2-(furan-2-ylmethylamino)-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]+	481.13628	213.3
[M+Na]+	503.11822	222.9
[M-H]-	479.12172	224.1
[M+NH4]+	498.16282	221.4
[M+K]+	519.09216	215.3
[M+H-H2O]+	463.12626	206.2
[M+HCOO]-	525.12720	221.1
[M+CH3COO]-	539.14285	221.3
[M+Na-2H]-	501.10367	207.6
[M]+	480.12845	215.3
[M]-	480.12955	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.13628

213.3

[M+Na]+

503.11822

222.9

[M-H]-

479.12172

224.1

[M+NH4]+

498.16282

221.4

[M+K]+

519.09216

215.3

[M+H-H2O]+

463.12626

206.2

[M+HCOO]-

525.12720

221.1

[M+CH3COO]-

539.14285

221.3

[M+Na-2H]-

501.10367

207.6

[M]+

480.12845

215.3

[M]-

480.12955

215.3

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

3-[(e)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-furylmethyl)amino]-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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