PubChemLite - Schembl12215197 (C31H26N8O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NC(=NN3)C4=CN=CC=C4)C(=O)C(=O)N5CCN(CC5)C6=NC=CC7=CC=CC=C76

InChI

InChI=1S/C31H26N8O3/c1-42-24-9-8-22(29-35-28(36-37-29)20-6-4-11-32-17-20)26-25(24)23(18-34-26)27(40)31(41)39-15-13-38(14-16-39)30-21-7-3-2-5-19(21)10-12-33-30/h2-12,17-18,34H,13-16H2,1H3,(H,35,36,37)

InChIKey

IWIBJEVCURFCLV-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-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]+	559.22005	225.7
[M+Na]+	581.20199	231.9
[M-H]-	557.20549	232.1
[M+NH4]+	576.24659	221.7
[M+K]+	597.17593	221.6
[M+H-H2O]+	541.21003	211.0
[M+HCOO]-	603.21097	231.6
[M+CH3COO]-	617.22662	228.9
[M+Na-2H]-	579.18744	223.2
[M]+	558.21222	223.9
[M]-	558.21332	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.22005

225.7

[M+Na]+

581.20199

231.9

[M-H]-

557.20549

232.1

[M+NH4]+

576.24659

221.7

[M+K]+

597.17593

221.6

[M+H-H2O]+

541.21003

211.0

[M+HCOO]-

603.21097

231.6

[M+CH3COO]-

617.22662

228.9

[M+Na-2H]-

579.18744

223.2

[M]+

558.21222

223.9

[M]-

558.21332

223.9

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

Schembl12215197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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