PubChemLite - Schembl12751559 (C24H25N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25N3O6S/c1-32-18-14-26-23(33-2)20-19(18)17(13-25-20)21(28)24(29)27-11-9-16(10-12-27)22(34(3,30)31)15-7-5-4-6-8-15/h4-8,13-14,25H,9-12H2,1-3H3

InChIKey

ZHZSAUPIKVMDKL-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[methylsulfonyl(phenyl)methylidene]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]+	484.15368	212.3
[M+Na]+	506.13562	217.5
[M-H]-	482.13912	217.6
[M+NH4]+	501.18022	217.4
[M+K]+	522.10956	212.8
[M+H-H2O]+	466.14366	203.4
[M+HCOO]-	528.14460	219.3
[M+CH3COO]-	542.16025	231.1
[M+Na-2H]-	504.12107	210.0
[M]+	483.14585	215.1
[M]-	483.14695	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.15368

212.3

[M+Na]+

506.13562

217.5

[M-H]-

482.13912

217.6

[M+NH4]+

501.18022

217.4

[M+K]+

522.10956

212.8

[M+H-H2O]+

466.14366

203.4

[M+HCOO]-

528.14460

219.3

[M+CH3COO]-

542.16025

231.1

[M+Na-2H]-

504.12107

210.0

[M]+

483.14585

215.1

[M]-

483.14695

215.1

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

Schembl12751559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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