PubChemLite - Schembl12829048 (C30H26N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)C#N)CC3)OC

InChI

InChI=1S/C30H26N4O4/c1-37-24-18-33-29(38-2)27-26(24)23(17-32-27)28(35)30(36)34-14-12-22(13-15-34)25(20-6-4-3-5-7-20)21-10-8-19(16-31)9-11-21/h3-11,17-18,32H,12-15H2,1-2H3

InChIKey

LOHLYQXVECVXMJ-UHFFFAOYSA-N

Compound name

4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile

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]+	507.20268	226.2
[M+Na]+	529.18462	232.5
[M-H]-	505.18812	230.1
[M+NH4]+	524.22922	227.7
[M+K]+	545.15856	221.9
[M+H-H2O]+	489.19266	206.8
[M+HCOO]-	551.19360	233.9
[M+CH3COO]-	565.20925	229.3
[M+Na-2H]-	527.17007	220.8
[M]+	506.19485	218.7
[M]-	506.19595	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20268

226.2

[M+Na]+

529.18462

232.5

[M-H]-

505.18812

230.1

[M+NH4]+

524.22922

227.7

[M+K]+

545.15856

221.9

[M+H-H2O]+

489.19266

206.8

[M+HCOO]-

551.19360

233.9

[M+CH3COO]-

565.20925

229.3

[M+Na-2H]-

527.17007

220.8

[M]+

506.19485

218.7

[M]-

506.19595

218.7

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

Schembl12829048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe