PubChemLite - 432515-12-3 (C24H29N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)C5CCCCC5

InChI

InChI=1S/C24H29N5O2S2/c1-2-26-12-14-27(15-13-26)21-18(22(30)28-11-7-6-10-20(28)25-21)16-19-23(31)29(24(32)33-19)17-8-4-3-5-9-17/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3/b19-16-

InChIKey

AOSHVNYNQBQZKC-MNDPQUGUSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[2-(4-ethylpiperazin-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]+	484.18355	215.6
[M+Na]+	506.16549	221.9
[M-H]-	482.16899	220.5
[M+NH4]+	501.21009	219.9
[M+K]+	522.13943	212.3
[M+H-H2O]+	466.17353	205.7
[M+HCOO]-	528.17447	213.8
[M+CH3COO]-	542.19012	220.0
[M+Na-2H]-	504.15094	207.3
[M]+	483.17572	210.5
[M]-	483.17682	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18355

215.6

[M+Na]+

506.16549

221.9

[M-H]-

482.16899

220.5

[M+NH4]+

501.21009

219.9

[M+K]+

522.13943

212.3

[M+H-H2O]+

466.17353

205.7

[M+HCOO]-

528.17447

213.8

[M+CH3COO]-

542.19012

220.0

[M+Na-2H]-

504.15094

207.3

[M]+

483.17572

210.5

[M]-

483.17682

210.5

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

432515-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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