PubChemLite - Schembl12215191 (C25H22N8O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NNN=N3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

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

InChIKey

BKIHZDLLGBBNOP-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(2H-tetrazol-5-yl)-1H-indol-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	210.3
[M+Na]+	505.17072	217.8
[M-H]-	481.17422	214.0
[M+NH4]+	500.21532	209.9
[M+K]+	521.14466	208.6
[M+H-H2O]+	465.17876	197.0
[M+HCOO]-	527.17970	217.5
[M+CH3COO]-	541.19535	215.0
[M+Na-2H]-	503.15617	209.0
[M]+	482.18095	209.2
[M]-	482.18205	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18878

210.3

[M+Na]+

505.17072

217.8

[M-H]-

481.17422

214.0

[M+NH4]+

500.21532

209.9

[M+K]+

521.14466

208.6

[M+H-H2O]+

465.17876

197.0

[M+HCOO]-

527.17970

217.5

[M+CH3COO]-

541.19535

215.0

[M+Na-2H]-

503.15617

209.0

[M]+

482.18095

209.2

[M]-

482.18205

209.2

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

Schembl12215191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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