PubChemLite - Schembl12215247 (C25H21ClN8O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC(=CC5=CC=CC=C54)Cl)N6C=CN=N6

InChI

InChI=1S/C25H21ClN8O3/c1-37-18-14-28-24(34-7-6-29-31-34)21-20(18)17(13-27-21)22(35)25(36)33-10-8-32(9-11-33)23-16-5-3-2-4-15(16)12-19(26)30-23/h2-7,12-14,27H,8-11H2,1H3

InChIKey

MLWSKUIBQFYKOW-UHFFFAOYSA-N

Compound name

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(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]+	517.14978	216.2
[M+Na]+	539.13172	225.3
[M-H]-	515.13522	220.9
[M+NH4]+	534.17632	216.1
[M+K]+	555.10566	216.3
[M+H-H2O]+	499.13976	201.9
[M+HCOO]-	561.14070	220.1
[M+CH3COO]-	575.15635	221.3
[M+Na-2H]-	537.11717	213.9
[M]+	516.14195	219.1
[M]-	516.14305	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.14978

216.2

[M+Na]+

539.13172

225.3

[M-H]-

515.13522

220.9

[M+NH4]+

534.17632

216.1

[M+K]+

555.10566

216.3

[M+H-H2O]+

499.13976

201.9

[M+HCOO]-

561.14070

220.1

[M+CH3COO]-

575.15635

221.3

[M+Na-2H]-

537.11717

213.9

[M]+

516.14195

219.1

[M]-

516.14305

219.1

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

Schembl12215247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe