PubChemLite - Schembl12215206 (C26H23N7O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)N3C=NC=N3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C26H23N7O3/c1-36-21-7-6-20(33-16-27-15-30-33)23-22(21)19(14-29-23)24(34)26(35)32-12-10-31(11-13-32)25-18-5-3-2-4-17(18)8-9-28-25/h2-9,14-16,29H,10-13H2,1H3

InChIKey

AVLPJSBTEFYSMV-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-triazol-1-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]+	482.19353	211.8
[M+Na]+	504.17547	219.3
[M-H]-	480.17897	217.5
[M+NH4]+	499.22007	213.3
[M+K]+	520.14941	210.9
[M+H-H2O]+	464.18351	198.2
[M+HCOO]-	526.18445	221.4
[M+CH3COO]-	540.20010	217.4
[M+Na-2H]-	502.16092	210.2
[M]+	481.18570	212.1
[M]-	481.18680	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.19353

211.8

[M+Na]+

504.17547

219.3

[M-H]-

480.17897

217.5

[M+NH4]+

499.22007

213.3

[M+K]+

520.14941

210.9

[M+H-H2O]+

464.18351

198.2

[M+HCOO]-

526.18445

221.4

[M+CH3COO]-

540.20010

217.4

[M+Na-2H]-

502.16092

210.2

[M]+

481.18570

212.1

[M]-

481.18680

212.1

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

Schembl12215206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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