PubChemLite - Schembl12828712 (C31H26N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H26N4O5/c1-39-25-18-34-27(21-8-10-22(11-9-21)31(38)40-2)28-26(25)24(17-33-28)29(36)30(37)35-14-12-20(13-15-35)23(16-32)19-6-4-3-5-7-19/h3-11,17-18,33H,12-15H2,1-2H3

InChIKey

VIRHKIUQOZGPCY-UHFFFAOYSA-N

Compound name

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

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]+	535.19758	232.0
[M+Na]+	557.17952	237.4
[M-H]-	533.18302	235.9
[M+NH4]+	552.22412	232.2
[M+K]+	573.15346	227.8
[M+H-H2O]+	517.18756	212.7
[M+HCOO]-	579.18850	238.8
[M+CH3COO]-	593.20415	234.4
[M+Na-2H]-	555.16497	225.5
[M]+	534.18975	224.8
[M]-	534.19085	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.19758

232.0

[M+Na]+

557.17952

237.4

[M-H]-

533.18302

235.9

[M+NH4]+

552.22412

232.2

[M+K]+

573.15346

227.8

[M+H-H2O]+

517.18756

212.7

[M+HCOO]-

579.18850

238.8

[M+CH3COO]-

593.20415

234.4

[M+Na-2H]-

555.16497

225.5

[M]+

534.18975

224.8

[M]-

534.19085

224.8

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

Schembl12828712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe