PubChemLite - Schembl12215246 (C26H23ClN8O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=NC(=CC6=CC=CC=C65)Cl)OC

InChI

InChI=1S/C26H23ClN8O3/c1-15-30-14-35(32-15)25-22-21(19(38-2)13-29-25)18(12-28-22)23(36)26(37)34-9-7-33(8-10-34)24-17-6-4-3-5-16(17)11-20(27)31-24/h3-6,11-14,28H,7-10H2,1-2H3

InChIKey

AZSIWZFBWFFCFY-UHFFFAOYSA-N

Compound name

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-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]+	531.16542	222.2
[M+Na]+	553.14736	231.7
[M-H]-	529.15086	227.1
[M+NH4]+	548.19196	221.8
[M+K]+	569.12130	222.5
[M+H-H2O]+	513.15540	208.1
[M+HCOO]-	575.15634	225.7
[M+CH3COO]-	589.17199	227.1
[M+Na-2H]-	551.13281	218.6
[M]+	530.15759	225.8
[M]-	530.15869	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.16542

222.2

[M+Na]+

553.14736

231.7

[M-H]-

529.15086

227.1

[M+NH4]+

548.19196

221.8

[M+K]+

569.12130

222.5

[M+H-H2O]+

513.15540

208.1

[M+HCOO]-

575.15634

225.7

[M+CH3COO]-

589.17199

227.1

[M+Na-2H]-

551.13281

218.6

[M]+

530.15759

225.8

[M]-

530.15869

225.8

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

Schembl12215246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe