PubChemLite - 609794-27-6 (C25H31N5O4S2)

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)CCCCCC(=O)O

InChI

InChI=1S/C25H31N5O4S2/c1-3-27-12-14-28(15-13-27)22-18(23(33)29-11-7-8-17(2)21(29)26-22)16-19-24(34)30(25(35)36-19)10-6-4-5-9-20(31)32/h7-8,11,16H,3-6,9-10,12-15H2,1-2H3,(H,31,32)/b19-16-

InChIKey

FZKBCWAKHUMGSV-MNDPQUGUSA-N

Compound name

6-[(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

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]+	530.18904	224.7
[M+Na]+	552.17098	231.0
[M-H]-	528.17448	226.2
[M+NH4]+	547.21558	226.9
[M+K]+	568.14492	221.7
[M+H-H2O]+	512.17902	216.3
[M+HCOO]-	574.17996	223.1
[M+CH3COO]-	588.19561	243.0
[M+Na-2H]-	550.15643	216.0
[M]+	529.18121	226.5
[M]-	529.18231	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18904

224.7

[M+Na]+

552.17098

231.0

[M-H]-

528.17448

226.2

[M+NH4]+

547.21558

226.9

[M+K]+

568.14492

221.7

[M+H-H2O]+

512.17902

216.3

[M+HCOO]-

574.17996

223.1

[M+CH3COO]-

588.19561

243.0

[M+Na-2H]-

550.15643

216.0

[M]+

529.18121

226.5

[M]-

529.18231

226.5

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

609794-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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