PubChemLite - Schembl12215177 (C28H25N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)N3C=CC=C3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C28H25N5O3/c1-36-23-9-8-22(31-12-4-5-13-31)25-24(23)21(18-30-25)26(34)28(35)33-16-14-32(15-17-33)27-20-7-3-2-6-19(20)10-11-29-27/h2-13,18,30H,14-17H2,1H3

InChIKey

AEUDKSHOCGVDOI-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-pyrrol-1-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]+	480.20302	213.4
[M+Na]+	502.18496	220.1
[M-H]-	478.18846	221.1
[M+NH4]+	497.22956	217.7
[M+K]+	518.15890	212.1
[M+H-H2O]+	462.19300	200.5
[M+HCOO]-	524.19394	225.1
[M+CH3COO]-	538.20959	219.6
[M+Na-2H]-	500.17041	210.9
[M]+	479.19519	213.4
[M]-	479.19629	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.20302

213.4

[M+Na]+

502.18496

220.1

[M-H]-

478.18846

221.1

[M+NH4]+

497.22956

217.7

[M+K]+

518.15890

212.1

[M+H-H2O]+

462.19300

200.5

[M+HCOO]-

524.19394

225.1

[M+CH3COO]-

538.20959

219.6

[M+Na-2H]-

500.17041

210.9

[M]+

479.19519

213.4

[M]-

479.19629

213.4

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

Schembl12215177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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