PubChemLite - 500144-61-6 (C27H29N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=C(C=C5)C

InChI

InChI=1S/C27H29N5O2S2/c1-4-29-12-14-30(15-13-29)24-21(25(33)31-11-5-6-19(3)23(31)28-24)16-22-26(34)32(27(35)36-22)17-20-9-7-18(2)8-10-20/h5-11,16H,4,12-15,17H2,1-3H3/b22-16-

InChIKey

UDCVKOPLDSEUOA-JWGURIENSA-N

Compound name

(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-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]+	520.18358	226.7
[M+Na]+	542.16552	236.0
[M-H]-	518.16902	233.1
[M+NH4]+	537.21012	230.2
[M+K]+	558.13946	225.0
[M+H-H2O]+	502.17356	216.7
[M+HCOO]-	564.17450	227.8
[M+CH3COO]-	578.19015	231.9
[M+Na-2H]-	540.15097	218.4
[M]+	519.17575	227.1
[M]-	519.17685	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.18358

226.7

[M+Na]+

542.16552

236.0

[M-H]-

518.16902

233.1

[M+NH4]+

537.21012

230.2

[M+K]+

558.13946

225.0

[M+H-H2O]+

502.17356

216.7

[M+HCOO]-

564.17450

227.8

[M+CH3COO]-

578.19015

231.9

[M+Na-2H]-

540.15097

218.4

[M]+

519.17575

227.1

[M]-

519.17685

227.1

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

500144-61-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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