PubChemLite - Schembl1763212 (C26H25N7O4)

Structural Information

Molecular Formula

SMILES

CNC1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H25N7O4/c1-27-20-15-28-18(13-29-20)22-23-21(19(37-2)14-31-22)17(12-30-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,27,29)

InChIKey

JZWTWQCADQIUJF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-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]+	500.20408	216.6
[M+Na]+	522.18602	221.2
[M-H]-	498.18952	221.5
[M+NH4]+	517.23062	215.4
[M+K]+	538.15996	214.1
[M+H-H2O]+	482.19406	202.7
[M+HCOO]-	544.19500	226.1
[M+CH3COO]-	558.21065	221.0
[M+Na-2H]-	520.17147	215.7
[M]+	499.19625	214.9
[M]-	499.19735	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20408

216.6

[M+Na]+

522.18602

221.2

[M-H]-

498.18952

221.5

[M+NH4]+

517.23062

215.4

[M+K]+

538.15996

214.1

[M+H-H2O]+

482.19406

202.7

[M+HCOO]-

544.19500

226.1

[M+CH3COO]-

558.21065

221.0

[M+Na-2H]-

520.17147

215.7

[M]+

499.19625

214.9

[M]-

499.19735

214.9

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

Schembl1763212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe