PubChemLite - 1-[4-(1-isoquinolyl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (C25H22N8O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N8O3/c1-36-19-13-29-24(33-15-26-14-30-33)21-20(19)18(12-28-21)22(34)25(35)32-10-8-31(9-11-32)23-17-5-3-2-4-16(17)6-7-27-23/h2-7,12-15,28H,8-11H2,1H3

InChIKey

ZFWMGCHSYCIZTM-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(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]+	483.18878	211.1
[M+Na]+	505.17072	219.0
[M-H]-	481.17422	215.9
[M+NH4]+	500.21532	211.3
[M+K]+	521.14466	210.4
[M+H-H2O]+	465.17876	197.3
[M+HCOO]-	527.17970	219.7
[M+CH3COO]-	541.19535	216.4
[M+Na-2H]-	503.15617	210.0
[M]+	482.18095	211.5
[M]-	482.18205	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18878

211.1

[M+Na]+

505.17072

219.0

[M-H]-

481.17422

215.9

[M+NH4]+

500.21532

211.3

[M+K]+

521.14466

210.4

[M+H-H2O]+

465.17876

197.3

[M+HCOO]-

527.17970

219.7

[M+CH3COO]-

541.19535

216.4

[M+Na-2H]-

503.15617

210.0

[M]+

482.18095

211.5

[M]-

482.18205

211.5

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

1-[4-(1-isoquinolyl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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