PubChemLite - Schembl12215199 (C28H24N8O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24N8O3/c1-39-21-7-6-19(26-32-22(8-10-29)33-34-26)24-23(21)20(16-31-24)25(37)28(38)36-14-12-35(13-15-36)27-18-5-3-2-4-17(18)9-11-30-27/h2-7,9,11,16,31H,8,12-15H2,1H3,(H,32,33,34)

InChIKey

MOMSRXDZLUGPDW-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]acetonitrile

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]+	521.20442	217.3
[M+Na]+	543.18636	225.1
[M-H]-	519.18986	217.0
[M+NH4]+	538.23096	215.3
[M+K]+	559.16030	213.1
[M+H-H2O]+	503.19440	196.8
[M+HCOO]-	565.19534	221.2
[M+CH3COO]-	579.21099	219.3
[M+Na-2H]-	541.17181	213.3
[M]+	520.19659	210.6
[M]-	520.19769	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20442

217.3

[M+Na]+

543.18636

225.1

[M-H]-

519.18986

217.0

[M+NH4]+

538.23096

215.3

[M+K]+

559.16030

213.1

[M+H-H2O]+

503.19440

196.8

[M+HCOO]-

565.19534

221.2

[M+CH3COO]-

579.21099

219.3

[M+Na-2H]-

541.17181

213.3

[M]+

520.19659

210.6

[M]-

520.19769

210.6

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

Schembl12215199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe