PubChemLite - Schembl2629234 (C27H26N6O6S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N(C5=CC=CC=N5)S(=O)(=O)C

InChI

InChI=1S/C27H26N6O6S/c1-39-20-17-30-25(33(40(2,37)38)21-10-6-7-11-28-21)23-22(20)19(16-29-23)24(34)27(36)32-14-12-31(13-15-32)26(35)18-8-4-3-5-9-18/h3-11,16-17,29H,12-15H2,1-2H3

InChIKey

SYXVLKAFZQFNSY-UHFFFAOYSA-N

Compound name

N-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-pyridin-2-ylmethanesulfonamide

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]+	563.17073	224.8
[M+Na]+	585.15267	228.5
[M-H]-	561.15617	232.1
[M+NH4]+	580.19727	223.4
[M+K]+	601.12661	224.1
[M+H-H2O]+	545.16071	213.7
[M+HCOO]-	607.16165	230.8
[M+CH3COO]-	621.17730	249.5
[M+Na-2H]-	583.13812	225.0
[M]+	562.16290	227.1
[M]-	562.16400	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17073

224.8

[M+Na]+

585.15267

228.5

[M-H]-

561.15617

232.1

[M+NH4]+

580.19727

223.4

[M+K]+

601.12661

224.1

[M+H-H2O]+

545.16071

213.7

[M+HCOO]-

607.16165

230.8

[M+CH3COO]-

621.17730

249.5

[M+Na-2H]-

583.13812

225.0

[M]+

562.16290

227.1

[M]-

562.16400

227.1

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

Schembl2629234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe