PubChemLite - Schembl12215193 (C31H26N6O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NC4=CC=CC=C4N3)C(=O)C(=O)N5CCN(CC5)C6=NC=CC7=CC=CC=C76

InChI

InChI=1S/C31H26N6O3/c1-40-25-11-10-21(29-34-23-8-4-5-9-24(23)35-29)27-26(25)22(18-33-27)28(38)31(39)37-16-14-36(15-17-37)30-20-7-3-2-6-19(20)12-13-32-30/h2-13,18,33H,14-17H2,1H3,(H,34,35)

InChIKey

ALPQSFRPHSHGDR-UHFFFAOYSA-N

Compound name

1-[7-(1H-benzimidazol-2-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]+	531.21395	222.8
[M+Na]+	553.19589	229.2
[M-H]-	529.19939	229.1
[M+NH4]+	548.24049	223.8
[M+K]+	569.16983	219.6
[M+H-H2O]+	513.20393	209.3
[M+HCOO]-	575.20487	230.0
[M+CH3COO]-	589.22052	227.1
[M+Na-2H]-	551.18134	220.5
[M]+	530.20612	221.6
[M]-	530.20722	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.21395

222.8

[M+Na]+

553.19589

229.2

[M-H]-

529.19939

229.1

[M+NH4]+

548.24049

223.8

[M+K]+

569.16983

219.6

[M+H-H2O]+

513.20393

209.3

[M+HCOO]-

575.20487

230.0

[M+CH3COO]-

589.22052

227.1

[M+Na-2H]-

551.18134

220.5

[M]+

530.20612

221.6

[M]-

530.20722

221.6

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

Schembl12215193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe