PubChemLite - Chembl190098 (C33H43N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)OC)C5CCCCC5

InChI

InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)

InChIKey

QDKWIMRPCIYPFS-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid

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]+	546.33268	235.5
[M+Na]+	568.31462	235.0
[M-H]-	544.31812	244.1
[M+NH4]+	563.35922	238.5
[M+K]+	584.28856	230.0
[M+H-H2O]+	528.32266	222.7
[M+HCOO]-	590.32360	245.0
[M+CH3COO]-	604.33925	255.7
[M+Na-2H]-	566.30007	227.1
[M]+	545.32485	232.7
[M]-	545.32595	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.33268

235.5

[M+Na]+

568.31462

235.0

[M-H]-

544.31812

244.1

[M+NH4]+

563.35922

238.5

[M+K]+

584.28856

230.0

[M+H-H2O]+

528.32266

222.7

[M+HCOO]-

590.32360

245.0

[M+CH3COO]-

604.33925

255.7

[M+Na-2H]-

566.30007

227.1

[M]+

545.32485

232.7

[M]-

545.32595

232.7

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

Chembl190098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe