PubChemLite - Schembl12215210 (C29H28N8O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)CC1=NC(=NN1)C2=C3C(=C(C=C2)OC)C(=CN3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C29H28N8O4/c1-30-23(38)15-22-33-27(35-34-22)19-7-8-21(41-2)24-20(16-32-25(19)24)26(39)29(40)37-13-11-36(12-14-37)28-18-6-4-3-5-17(18)9-10-31-28/h3-10,16,32H,11-15H2,1-2H3,(H,30,38)(H,33,34,35)

InChIKey

WHFZWIDOCFNQMA-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]-N-methylacetamide

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]+	553.23058	224.6
[M+Na]+	575.21252	229.7
[M-H]-	551.21602	229.7
[M+NH4]+	570.25712	222.5
[M+K]+	591.18646	221.8
[M+H-H2O]+	535.22056	212.0
[M+HCOO]-	597.22150	232.4
[M+CH3COO]-	611.23715	228.3
[M+Na-2H]-	573.19797	222.1
[M]+	552.22275	224.4
[M]-	552.22385	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.23058

224.6

[M+Na]+

575.21252

229.7

[M-H]-

551.21602

229.7

[M+NH4]+

570.25712

222.5

[M+K]+

591.18646

221.8

[M+H-H2O]+

535.22056

212.0

[M+HCOO]-

597.22150

232.4

[M+CH3COO]-

611.23715

228.3

[M+Na-2H]-

573.19797

222.1

[M]+

552.22275

224.4

[M]-

552.22385

224.4

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

Schembl12215210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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