PubChemLite - Schembl12828768 (C31H27N5O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=C(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C#N)C5=CC=CC=C5)CC4)OC

InChI

InChI=1S/C31H27N5O4/c1-33-30(38)22-10-8-21(9-11-22)27-28-26(25(40-2)18-35-27)24(17-34-28)29(37)31(39)36-14-12-20(13-15-36)23(16-32)19-6-4-3-5-7-19/h3-11,17-18,34H,12-15H2,1-2H3,(H,33,38)

InChIKey

RMWLNWKEVZFJEI-UHFFFAOYSA-N

Compound name

4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylbenzamide

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]+	534.21358	233.5
[M+Na]+	556.19552	238.2
[M-H]-	532.19902	237.3
[M+NH4]+	551.24012	233.5
[M+K]+	572.16946	228.2
[M+H-H2O]+	516.20356	214.2
[M+HCOO]-	578.20450	241.0
[M+CH3COO]-	592.22015	235.5
[M+Na-2H]-	554.18097	227.6
[M]+	533.20575	224.6
[M]-	533.20685	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.21358

233.5

[M+Na]+

556.19552

238.2

[M-H]-

532.19902

237.3

[M+NH4]+

551.24012

233.5

[M+K]+

572.16946

228.2

[M+H-H2O]+

516.20356

214.2

[M+HCOO]-

578.20450

241.0

[M+CH3COO]-

592.22015

235.5

[M+Na-2H]-

554.18097

227.6

[M]+

533.20575

224.6

[M]-

533.20685

224.6

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

Schembl12828768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe