PubChemLite - Schembl12215208 (C29H27N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27N7O5/c1-40-21-8-7-19(27-32-22(33-34-27)15-23(37)41-2)25-24(21)20(16-31-25)26(38)29(39)36-13-11-35(12-14-36)28-18-6-4-3-5-17(18)9-10-30-28/h3-10,16,31H,11-15H2,1-2H3,(H,32,33,34)

InChIKey

VPTNOCAWHCBPJS-UHFFFAOYSA-N

Compound name

methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate

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]+	554.21468	225.9
[M+Na]+	576.19662	231.4
[M-H]-	552.20012	230.8
[M+NH4]+	571.24122	223.8
[M+K]+	592.17056	224.1
[M+H-H2O]+	536.20466	213.1
[M+HCOO]-	598.20560	232.6
[M+CH3COO]-	612.22125	229.6
[M+Na-2H]-	574.18207	222.0
[M]+	553.20685	227.2
[M]-	553.20795	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.21468

225.9

[M+Na]+

576.19662

231.4

[M-H]-

552.20012

230.8

[M+NH4]+

571.24122

223.8

[M+K]+

592.17056

224.1

[M+H-H2O]+

536.20466

213.1

[M+HCOO]-

598.20560

232.6

[M+CH3COO]-

612.22125

229.6

[M+Na-2H]-

574.18207

222.0

[M]+

553.20685

227.2

[M]-

553.20795

227.2

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

Schembl12215208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe