PubChemLite - Schembl1763457 (C25H22N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CSC=C5

InChI

InChI=1S/C25H22N4O4S/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3

InChIKey

AIWSESQHIXEKNW-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-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]+	475.14345	210.1
[M+Na]+	497.12539	216.2
[M-H]-	473.12889	218.3
[M+NH4]+	492.16999	216.1
[M+K]+	513.09933	210.4
[M+H-H2O]+	457.13343	200.7
[M+HCOO]-	519.13437	218.9
[M+CH3COO]-	533.15002	217.0
[M+Na-2H]-	495.11084	204.5
[M]+	474.13562	211.5
[M]-	474.13672	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14345

210.1

[M+Na]+

497.12539

216.2

[M-H]-

473.12889

218.3

[M+NH4]+

492.16999

216.1

[M+K]+

513.09933

210.4

[M+H-H2O]+

457.13343

200.7

[M+HCOO]-

519.13437

218.9

[M+CH3COO]-

533.15002

217.0

[M+Na-2H]-

495.11084

204.5

[M]+

474.13562

211.5

[M]-

474.13672

211.5

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

Schembl1763457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe