PubChemLite - 2-(cyclohexylamino)-3-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C26H26N4O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CCC5=CC=CC=C5

InChI

InChI=1S/C26H26N4O2S2/c31-24-20(17-21-25(32)30(26(33)34-21)16-14-18-9-3-1-4-10-18)23(27-19-11-5-2-6-12-19)28-22-13-7-8-15-29(22)24/h1,3-4,7-10,13,15,17,19,27H,2,5-6,11-12,14,16H2/b21-17-

InChIKey

AVNNAKNRCXMHTK-FXBPSFAMSA-N

Compound name

(5Z)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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]+	491.15700	214.5
[M+Na]+	513.13894	221.0
[M-H]-	489.14244	222.4
[M+NH4]+	508.18354	220.7
[M+K]+	529.11288	210.8
[M+H-H2O]+	473.14698	204.8
[M+HCOO]-	535.14792	219.6
[M+CH3COO]-	549.16357	220.3
[M+Na-2H]-	511.12439	210.5
[M]+	490.14917	212.0
[M]-	490.15027	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15700

214.5

[M+Na]+

513.13894

221.0

[M-H]-

489.14244

222.4

[M+NH4]+

508.18354

220.7

[M+K]+

529.11288

210.8

[M+H-H2O]+

473.14698

204.8

[M+HCOO]-

535.14792

219.6

[M+CH3COO]-

549.16357

220.3

[M+Na-2H]-

511.12439

210.5

[M]+

490.14917

212.0

[M]-

490.15027

212.0

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

2-(cyclohexylamino)-3-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe