PubChemLite - 371116-78-8 (C24H29N5O3S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=C(C=CC3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC5CCCO5

InChI

InChI=1S/C24H29N5O3S2/c1-3-26-8-10-27(11-9-26)21-18(22(30)28-14-16(2)6-7-20(28)25-21)13-19-23(31)29(24(33)34-19)15-17-5-4-12-32-17/h6-7,13-14,17H,3-5,8-12,15H2,1-2H3/b19-13-

InChIKey

TWUPHIYZQBUJMK-UYRXBGFRSA-N

Compound name

(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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]+	500.17845	220.1
[M+Na]+	522.16039	228.4
[M-H]-	498.16389	227.5
[M+NH4]+	517.20499	225.1
[M+K]+	538.13433	221.1
[M+H-H2O]+	482.16843	212.6
[M+HCOO]-	544.16937	220.4
[M+CH3COO]-	558.18502	225.9
[M+Na-2H]-	520.14584	209.1
[M]+	499.17062	219.9
[M]-	499.17172	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17845

220.1

[M+Na]+

522.16039

228.4

[M-H]-

498.16389

227.5

[M+NH4]+

517.20499

225.1

[M+K]+

538.13433

221.1

[M+H-H2O]+

482.16843

212.6

[M+HCOO]-

544.16937

220.4

[M+CH3COO]-

558.18502

225.9

[M+Na-2H]-

520.14584

209.1

[M]+

499.17062

219.9

[M]-

499.17172

219.9

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

371116-78-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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