PubChemLite - Schembl12829031 (C30H25N5O4)

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)N

InChI

InChI=1S/C30H25N5O4/c1-39-24-17-34-26(20-7-9-21(10-8-20)29(32)37)27-25(24)23(16-33-27)28(36)30(38)35-13-11-19(12-14-35)22(15-31)18-5-3-2-4-6-18/h2-10,16-17,33H,11-14H2,1H3,(H2,32,37)

InChIKey

SQBGCXPOJUVFDG-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]benzamide

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]+	520.19798	230.5
[M+Na]+	542.17992	235.6
[M-H]-	518.18342	234.1
[M+NH4]+	537.22452	230.8
[M+K]+	558.15386	225.5
[M+H-H2O]+	502.18796	211.5
[M+HCOO]-	564.18890	237.8
[M+CH3COO]-	578.20455	232.7
[M+Na-2H]-	540.16537	224.1
[M]+	519.19015	220.6
[M]-	519.19125	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19798

230.5

[M+Na]+

542.17992

235.6

[M-H]-

518.18342

234.1

[M+NH4]+

537.22452

230.8

[M+K]+

558.15386

225.5

[M+H-H2O]+

502.18796

211.5

[M+HCOO]-

564.18890

237.8

[M+CH3COO]-

578.20455

232.7

[M+Na-2H]-

540.16537

224.1

[M]+

519.19015

220.6

[M]-

519.19125

220.6

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

Schembl12829031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe