PubChemLite - 372979-30-1 (C26H27N5O3S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

InChI=1S/C26H27N5O3S2/c1-34-16-15-31-25(33)21(36-26(31)35)17-20-23(27-22-9-5-6-10-30(22)24(20)32)29-13-11-28(12-14-29)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3/b21-17-

InChIKey

PCWZQZRICYUHLO-FXBPSFAMSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-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]+	522.16278	223.4
[M+Na]+	544.14472	231.2
[M-H]-	520.14822	229.3
[M+NH4]+	539.18932	226.2
[M+K]+	560.11866	221.2
[M+H-H2O]+	504.15276	213.0
[M+HCOO]-	566.15370	225.2
[M+CH3COO]-	580.16935	228.3
[M+Na-2H]-	542.13017	217.4
[M]+	521.15495	223.9
[M]-	521.15605	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16278

223.4

[M+Na]+

544.14472

231.2

[M-H]-

520.14822

229.3

[M+NH4]+

539.18932

226.2

[M+K]+

560.11866

221.2

[M+H-H2O]+

504.15276

213.0

[M+HCOO]-

566.15370

225.2

[M+CH3COO]-

580.16935

228.3

[M+Na-2H]-

542.13017

217.4

[M]+

521.15495

223.9

[M]-

521.15605

223.9

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

372979-30-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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