PubChemLite - Schembl14263022 (C29H25N5O5S)

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)S(=O)(=O)N

InChI

InChI=1S/C29H25N5O5S/c1-39-24-17-33-26(20-7-9-21(10-8-20)40(31,37)38)27-25(24)23(16-32-27)28(35)29(36)34-13-11-19(12-14-34)22(15-30)18-5-3-2-4-6-18/h2-10,16-17,32H,11-14H2,1H3,(H2,31,37,38)

InChIKey

RQHADAIFDZSZAF-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]benzenesulfonamide

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]+	556.16493	242.6
[M+Na]+	578.14687	248.9
[M-H]-	554.15037	247.0
[M+NH4]+	573.19147	242.6
[M+K]+	594.12081	239.9
[M+H-H2O]+	538.15491	225.6
[M+HCOO]-	600.15585	245.9
[M+CH3COO]-	614.17150	244.6
[M+Na-2H]-	576.13232	238.1
[M]+	555.15710	235.7
[M]-	555.15820	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.16493

242.6

[M+Na]+

578.14687

248.9

[M-H]-

554.15037

247.0

[M+NH4]+

573.19147

242.6

[M+K]+

594.12081

239.9

[M+H-H2O]+

538.15491

225.6

[M+HCOO]-

600.15585

245.9

[M+CH3COO]-

614.17150

244.6

[M+Na-2H]-

576.13232

238.1

[M]+

555.15710

235.7

[M]-

555.15820

235.7

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

Schembl14263022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe