PubChemLite - Schembl1473923 (C29H28N8O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CN(C=N6)C)CC4)OC

InChI

InChI=1S/C29H28N8O3/c1-18-32-17-37(34-18)28-26-25(23(40-3)14-31-28)21(13-30-26)27(38)29(39)36-11-9-20(10-12-36)24(19-7-5-4-6-8-19)22-15-35(2)16-33-22/h4-8,13-17,30H,9-12H2,1-3H3

InChIKey

XJBYYYCYJMCUBR-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-methylimidazol-4-yl)-phenylmethylidene]piperidin-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]+	537.23573	221.6
[M+Na]+	559.21767	228.0
[M-H]-	535.22117	230.0
[M+NH4]+	554.26227	220.8
[M+K]+	575.19161	220.3
[M+H-H2O]+	519.22571	208.9
[M+HCOO]-	581.22665	230.9
[M+CH3COO]-	595.24230	226.5
[M+Na-2H]-	557.20312	213.5
[M]+	536.22790	222.5
[M]-	536.22900	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23573

221.6

[M+Na]+

559.21767

228.0

[M-H]-

535.22117

230.0

[M+NH4]+

554.26227

220.8

[M+K]+

575.19161

220.3

[M+H-H2O]+

519.22571

208.9

[M+HCOO]-

581.22665

230.9

[M+CH3COO]-

595.24230

226.5

[M+Na-2H]-

557.20312

213.5

[M]+

536.22790

222.5

[M]-

536.22900

222.5

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

Schembl1473923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe