PubChemLite - Schembl12828737 (C29H25N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=N4)CC3)C5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C29H25N5O5S/c1-39-24-17-33-26(19-6-8-20(9-7-19)40(2,37)38)27-25(24)22(16-32-27)28(35)29(36)34-13-10-18(11-14-34)21(15-30)23-5-3-4-12-31-23/h3-9,12,16-17,32H,10-11,13-14H2,1-2H3

InChIKey

JVTZQXAAOPXCGC-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-methoxy-7-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

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	239.7
[M+Na]+	578.14687	246.6
[M-H]-	554.15037	243.3
[M+NH4]+	573.19147	238.9
[M+K]+	594.12081	237.5
[M+H-H2O]+	538.15491	222.0
[M+HCOO]-	600.15585	241.4
[M+CH3COO]-	614.17150	241.7
[M+Na-2H]-	576.13232	235.1
[M]+	555.15710	234.3
[M]-	555.15820	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.16493

239.7

[M+Na]+

578.14687

246.6

[M-H]-

554.15037

243.3

[M+NH4]+

573.19147

238.9

[M+K]+

594.12081

237.5

[M+H-H2O]+

538.15491

222.0

[M+HCOO]-

600.15585

241.4

[M+CH3COO]-

614.17150

241.7

[M+Na-2H]-

576.13232

235.1

[M]+

555.15710

234.3

[M]-

555.15820

234.3

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

Schembl12828737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe