PubChemLite - 3-[(z)-(3-cyclopentyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-[(tetrahydro-2-furanylmethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C23H26N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)NCC5CCCO5

InChI

InChI=1S/C23H26N4O3S2/c1-14-6-4-10-26-20(14)25-19(24-13-16-9-5-11-30-16)17(21(26)28)12-18-22(29)27(23(31)32-18)15-7-2-3-8-15/h4,6,10,12,15-16,24H,2-3,5,7-9,11,13H2,1H3/b18-12-

InChIKey

ZXHKGYNAHDMLQJ-PDGQHHTCSA-N

Compound name

(5Z)-3-cyclopentyl-5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[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]+	471.15190	211.6
[M+Na]+	493.13384	219.8
[M-H]-	469.13734	222.5
[M+NH4]+	488.17844	222.2
[M+K]+	509.10778	213.9
[M+H-H2O]+	453.14188	206.7
[M+HCOO]-	515.14282	218.2
[M+CH3COO]-	529.15847	219.6
[M+Na-2H]-	491.11929	202.0
[M]+	470.14407	212.3
[M]-	470.14517	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.15190

211.6

[M+Na]+

493.13384

219.8

[M-H]-

469.13734

222.5

[M+NH4]+

488.17844

222.2

[M+K]+

509.10778

213.9

[M+H-H2O]+

453.14188

206.7

[M+HCOO]-

515.14282

218.2

[M+CH3COO]-

529.15847

219.6

[M+Na-2H]-

491.11929

202.0

[M]+

470.14407

212.3

[M]-

470.14517

212.3

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

3-[(z)-(3-cyclopentyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-[(tetrahydro-2-furanylmethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe