PubChemLite - Schembl13116891 (C30H27N9O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6N5C7=CC=CC=C7)OC

InChI

InChI=1S/C30H27N9O3/c1-19-33-18-38(35-19)28-26-25(24(42-2)17-32-28)21(16-31-26)27(40)29(41)36-12-14-37(15-13-36)30-34-22-10-6-7-11-23(22)39(30)20-8-4-3-5-9-20/h3-11,16-18,31H,12-15H2,1-2H3

InChIKey

MJIUCSVAJLJICH-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperazin-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]+	562.23098	225.3
[M+Na]+	584.21292	232.8
[M-H]-	560.21642	233.5
[M+NH4]+	579.25752	223.1
[M+K]+	600.18686	224.1
[M+H-H2O]+	544.22096	211.9
[M+HCOO]-	606.22190	232.9
[M+CH3COO]-	620.23755	229.7
[M+Na-2H]-	582.19837	218.9
[M]+	561.22315	227.0
[M]-	561.22425	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.23098

225.3

[M+Na]+

584.21292

232.8

[M-H]-

560.21642

233.5

[M+NH4]+

579.25752

223.1

[M+K]+

600.18686

224.1

[M+H-H2O]+

544.22096

211.9

[M+HCOO]-

606.22190

232.9

[M+CH3COO]-

620.23755

229.7

[M+Na-2H]-

582.19837

218.9

[M]+

561.22315

227.0

[M]-

561.22425

227.0

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

Schembl13116891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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