PubChemLite - S49076 (C22H22N4O4S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CNC(=C2)/C=C\3/C4=C(C=CC(=C4)CN5C(=O)CSC5=O)NC3=O

InChI

InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9-

InChIKey

AREYWCZYVPSHGS-NVMNQCDNSA-N

Compound name

3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

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]+	439.14345	203.2
[M+Na]+	461.12539	212.4
[M+NH4]+	456.16999	207.9
[M+K]+	477.09933	211.0
[M-H]-	437.12889	206.9
[M+Na-2H]-	459.11084	204.4
[M]+	438.13562	205.5
[M]-	438.13672	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14345

203.2

[M+Na]+

461.12539

212.4

[M+NH4]+

456.16999

207.9

[M+K]+

477.09933

211.0

[M-H]-

437.12889

206.9

[M+Na-2H]-

459.11084

204.4

[M]+

438.13562

205.5

[M]-

438.13672

205.5

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

S49076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe