PubChemLite - Schembl9942644 (C26H25N7O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N7O6S/c1-39-19-14-30-22(18-13-28-20(15-27-18)31-40(2,37)38)23-21(19)17(12-29-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,29H,8-11H2,1-2H3,(H,28,31)

InChIKey

FLRHOHLHPCGCSJ-UHFFFAOYSA-N

Compound name

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide

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]+	564.16598	225.7
[M+Na]+	586.14792	230.6
[M-H]-	562.15142	231.1
[M+NH4]+	581.19252	222.7
[M+K]+	602.12186	224.7
[M+H-H2O]+	546.15596	214.8
[M+HCOO]-	608.15690	230.3
[M+CH3COO]-	622.17255	229.6
[M+Na-2H]-	584.13337	226.3
[M]+	563.15815	227.4
[M]-	563.15925	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.16598

225.7

[M+Na]+

586.14792

230.6

[M-H]-

562.15142

231.1

[M+NH4]+

581.19252

222.7

[M+K]+

602.12186

224.7

[M+H-H2O]+

546.15596

214.8

[M+HCOO]-

608.15690

230.3

[M+CH3COO]-

622.17255

229.6

[M+Na-2H]-

584.13337

226.3

[M]+

563.15815

227.4

[M]-

563.15925

227.4

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

Schembl9942644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe