PubChemLite - Schembl12215176 (C27H24N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24N6O3/c1-36-22-7-6-21(33-11-10-28-17-33)24-23(22)20(16-30-24)25(34)27(35)32-14-12-31(13-15-32)26-19-5-3-2-4-18(19)8-9-29-26/h2-11,16-17,30H,12-15H2,1H3

InChIKey

FJGAVZGCHCBXNQ-UHFFFAOYSA-N

Compound name

1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-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]+	481.19826	212.6
[M+Na]+	503.18020	219.7
[M-H]-	479.18370	219.3
[M+NH4]+	498.22480	215.5
[M+K]+	519.15414	211.5
[M+H-H2O]+	463.18824	199.3
[M+HCOO]-	525.18918	223.2
[M+CH3COO]-	539.20483	218.5
[M+Na-2H]-	501.16565	210.5
[M]+	480.19043	212.7
[M]-	480.19153	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19826

212.6

[M+Na]+

503.18020

219.7

[M-H]-

479.18370

219.3

[M+NH4]+

498.22480

215.5

[M+K]+

519.15414

211.5

[M+H-H2O]+

463.18824

199.3

[M+HCOO]-

525.18918

223.2

[M+CH3COO]-

539.20483

218.5

[M+Na-2H]-

501.16565

210.5

[M]+

480.19043

212.7

[M]-

480.19153

212.7

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

Schembl12215176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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