PubChemLite - Schembl12215196 (C26H23N7O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NC=NN3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

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

InChIKey

IBCYIRGPXHOOQR-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1H-1,2,4-triazol-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]+	482.19353	210.9
[M+Na]+	504.17547	218.0
[M-H]-	480.17897	215.5
[M+NH4]+	499.22007	211.9
[M+K]+	520.14941	209.1
[M+H-H2O]+	464.18351	197.8
[M+HCOO]-	526.18445	219.2
[M+CH3COO]-	540.20010	216.0
[M+Na-2H]-	502.16092	209.2
[M]+	481.18570	209.7
[M]-	481.18680	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.19353

210.9

[M+Na]+

504.17547

218.0

[M-H]-

480.17897

215.5

[M+NH4]+

499.22007

211.9

[M+K]+

520.14941

209.1

[M+H-H2O]+

464.18351

197.8

[M+HCOO]-

526.18445

219.2

[M+CH3COO]-

540.20010

216.0

[M+Na-2H]-

502.16092

209.2

[M]+

481.18570

209.7

[M]-

481.18680

209.7

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

Schembl12215196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe