PubChemLite - Schembl12215205 (C28H24N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24N6O3/c1-37-23-7-6-20(22-17-29-10-11-30-22)25-24(23)21(16-32-25)26(35)28(36)34-14-12-33(13-15-34)27-19-5-3-2-4-18(19)8-9-31-27/h2-11,16-17,32H,12-15H2,1H3

InChIKey

OQEWJNHASTVELM-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-pyrazin-2-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]+	493.19826	218.3
[M+Na]+	515.18020	224.1
[M-H]-	491.18370	223.4
[M+NH4]+	510.22480	218.3
[M+K]+	531.15414	215.0
[M+H-H2O]+	475.18824	203.2
[M+HCOO]-	537.18918	225.9
[M+CH3COO]-	551.20483	222.6
[M+Na-2H]-	513.16565	218.2
[M]+	492.19043	216.0
[M]-	492.19153	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19826

218.3

[M+Na]+

515.18020

224.1

[M-H]-

491.18370

223.4

[M+NH4]+

510.22480

218.3

[M+K]+

531.15414

215.0

[M+H-H2O]+

475.18824

203.2

[M+HCOO]-

537.18918

225.9

[M+CH3COO]-

551.20483

222.6

[M+Na-2H]-

513.16565

218.2

[M]+

492.19043

216.0

[M]-

492.19153

216.0

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

Schembl12215205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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