PubChemLite - 374099-22-6 (C23H28N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CCCOC

InChI

InChI=1S/C23H28N4O3S2/c1-15-7-11-25(12-8-15)20-17(21(28)26-9-4-6-16(2)19(26)24-20)14-18-22(29)27(23(31)32-18)10-5-13-30-3/h4,6,9,14-15H,5,7-8,10-13H2,1-3H3/b18-14-

InChIKey

ACCCDSZUAUEYJD-JXAWBTAJSA-N

Compound name

(5Z)-3-(3-methoxypropyl)-5-[[9-methyl-2-(4-methylpiperidin-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]+	473.16756	212.8
[M+Na]+	495.14950	221.2
[M-H]-	471.15300	217.3
[M+NH4]+	490.19410	219.8
[M+K]+	511.12344	212.4
[M+H-H2O]+	455.15754	204.3
[M+HCOO]-	517.15848	215.2
[M+CH3COO]-	531.17413	219.1
[M+Na-2H]-	493.13495	205.3
[M]+	472.15973	215.1
[M]-	472.16083	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16756

212.8

[M+Na]+

495.14950

221.2

[M-H]-

471.15300

217.3

[M+NH4]+

490.19410

219.8

[M+K]+

511.12344

212.4

[M+H-H2O]+

455.15754

204.3

[M+HCOO]-

517.15848

215.2

[M+CH3COO]-

531.17413

219.1

[M+Na-2H]-

493.13495

205.3

[M]+

472.15973

215.1

[M]-

472.16083

215.1

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

374099-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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