PubChemLite - Schembl12752479 (C30H29N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29N3O4S/c1-36-24-18-32-29(37-2)27-26(24)23(17-31-27)28(34)30(35)33-14-12-20(13-15-33)25(19-8-5-4-6-9-19)21-10-7-11-22(16-21)38-3/h4-11,16-18,31H,12-15H2,1-3H3

InChIKey

ZYWRWRCKLARFIZ-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(3-methylsulfanylphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

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]+	528.19515	226.7
[M+Na]+	550.17709	231.1
[M-H]-	526.18059	234.5
[M+NH4]+	545.22169	229.8
[M+K]+	566.15103	223.9
[M+H-H2O]+	510.18513	215.5
[M+HCOO]-	572.18607	233.8
[M+CH3COO]-	586.20172	231.8
[M+Na-2H]-	548.16254	221.2
[M]+	527.18732	228.1
[M]-	527.18842	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.19515

226.7

[M+Na]+

550.17709

231.1

[M-H]-

526.18059

234.5

[M+NH4]+

545.22169

229.8

[M+K]+

566.15103

223.9

[M+H-H2O]+

510.18513

215.5

[M+HCOO]-

572.18607

233.8

[M+CH3COO]-

586.20172

231.8

[M+Na-2H]-

548.16254

221.2

[M]+

527.18732

228.1

[M]-

527.18842

228.1

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

Schembl12752479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe