PubChemLite - 477735-29-8 (C22H27N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCOC)N4CCN(CC4)CCO

InChI

InChI=1S/C22H27N5O4S2/c1-15-4-3-5-26-18(15)23-19(25-8-6-24(7-9-25)10-12-28)16(20(26)29)14-17-21(30)27(11-13-31-2)22(32)33-17/h3-5,14,28H,6-13H2,1-2H3/b17-14-

InChIKey

ZZRIJBDDUQUOOX-VKAVYKQESA-N

Compound name

(5Z)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-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]+	490.15773	214.9
[M+Na]+	512.13967	222.8
[M-H]-	488.14317	216.9
[M+NH4]+	507.18427	218.9
[M+K]+	528.11361	213.9
[M+H-H2O]+	472.14771	206.6
[M+HCOO]-	534.14865	215.1
[M+CH3COO]-	548.16430	220.0
[M+Na-2H]-	510.12512	207.9
[M]+	489.14990	216.9
[M]-	489.15100	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.15773

214.9

[M+Na]+

512.13967

222.8

[M-H]-

488.14317

216.9

[M+NH4]+

507.18427

218.9

[M+K]+

528.11361

213.9

[M+H-H2O]+

472.14771

206.6

[M+HCOO]-

534.14865

215.1

[M+CH3COO]-

548.16430

220.0

[M+Na-2H]-

510.12512

207.9

[M]+

489.14990

216.9

[M]-

489.15100

216.9

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

477735-29-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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