PubChemLite - Schembl1473466 (C26H22N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CSC5=CC=CC=C54)CC3)OC

InChI

InChI=1S/C26H22N4O4S/c1-33-20-13-29-25(34-2)23-22(20)18(12-28-23)24(31)26(32)30-9-7-15(8-10-30)17(11-27)19-14-35-21-6-4-3-5-16(19)21/h3-6,12-14,28H,7-10H2,1-2H3

InChIKey

BXKSCOJBLLWCKJ-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-3-yl)-2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]acetonitrile

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]+	487.14345	223.5
[M+Na]+	509.12539	233.2
[M-H]-	485.12889	227.9
[M+NH4]+	504.16999	230.4
[M+K]+	525.09933	223.8
[M+H-H2O]+	469.13343	208.3
[M+HCOO]-	531.13437	229.5
[M+CH3COO]-	545.15002	228.5
[M+Na-2H]-	507.11084	217.6
[M]+	486.13562	221.6
[M]-	486.13672	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14345

223.5

[M+Na]+

509.12539

233.2

[M-H]-

485.12889

227.9

[M+NH4]+

504.16999

230.4

[M+K]+

525.09933

223.8

[M+H-H2O]+

469.13343

208.3

[M+HCOO]-

531.13437

229.5

[M+CH3COO]-

545.15002

228.5

[M+Na-2H]-

507.11084

217.6

[M]+

486.13562

221.6

[M]-

486.13672

221.6

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

Schembl1473466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe