PubChemLite - Schembl1763900 (C24H21N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=NC=CS5

InChI

InChI=1S/C24H21N5O4S/c1-33-17-14-27-20(22-25-7-12-34-22)19-18(17)16(13-26-19)21(30)24(32)29-10-8-28(9-11-29)23(31)15-5-3-2-4-6-15/h2-7,12-14,26H,8-11H2,1H3

InChIKey

BRLBAPOHKHCKNT-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-2-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]+	476.13872	208.6
[M+Na]+	498.12066	215.2
[M-H]-	474.12416	215.8
[M+NH4]+	493.16526	213.3
[M+K]+	514.09460	209.3
[M+H-H2O]+	458.12870	198.9
[M+HCOO]-	520.12964	216.5
[M+CH3COO]-	534.14529	215.2
[M+Na-2H]-	496.10611	203.5
[M]+	475.13089	210.2
[M]-	475.13199	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13872

208.6

[M+Na]+

498.12066

215.2

[M-H]-

474.12416

215.8

[M+NH4]+

493.16526

213.3

[M+K]+

514.09460

209.3

[M+H-H2O]+

458.12870

198.9

[M+HCOO]-

520.12964

216.5

[M+CH3COO]-

534.14529

215.2

[M+Na-2H]-

496.10611

203.5

[M]+

475.13089

210.2

[M]-

475.13199

210.2

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

Schembl1763900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe