PubChemLite - Schembl12215211 (C28H26N8O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H26N8O4/c1-40-20-7-6-18(26-32-22(33-34-26)14-21(29)37)24-23(20)19(15-31-24)25(38)28(39)36-12-10-35(11-13-36)27-17-5-3-2-4-16(17)8-9-30-27/h2-9,15,31H,10-14H2,1H3,(H2,29,37)(H,32,33,34)

InChIKey

CJIMRZLEDUHORC-UHFFFAOYSA-N

Compound name

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]acetamide

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]+	539.21498	220.7
[M+Na]+	561.19692	226.1
[M-H]-	537.20042	225.5
[M+NH4]+	556.24152	218.9
[M+K]+	577.17086	218.2
[M+H-H2O]+	521.20496	208.3
[M+HCOO]-	583.20590	228.2
[M+CH3COO]-	597.22155	224.5
[M+Na-2H]-	559.18237	217.8
[M]+	538.20715	219.5
[M]-	538.20825	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21498

220.7

[M+Na]+

561.19692

226.1

[M-H]-

537.20042

225.5

[M+NH4]+

556.24152

218.9

[M+K]+

577.17086

218.2

[M+H-H2O]+

521.20496

208.3

[M+HCOO]-

583.20590

228.2

[M+CH3COO]-

597.22155

224.5

[M+Na-2H]-

559.18237

217.8

[M]+

538.20715

219.5

[M]-

538.20825

219.5

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

Schembl12215211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe