PubChemLite - Chembl188969 (C26H35N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C=C)C4CCCCC4

InChI

InChI=1S/C26H35N3O3/c1-4-22-25(18-8-6-5-7-9-18)21-11-10-19(26(31)32)16-23(21)29(22)17-24(30)28-14-12-20(13-15-28)27(2)3/h4,10-11,16,18,20H,1,5-9,12-15,17H2,2-3H3,(H,31,32)

InChIKey

ZXFKERPRIISMJM-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-ethenylindole-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]+	438.27513	208.8
[M+Na]+	460.25707	210.5
[M-H]-	436.26057	215.1
[M+NH4]+	455.30167	217.1
[M+K]+	476.23101	205.4
[M+H-H2O]+	420.26511	198.3
[M+HCOO]-	482.26605	219.9
[M+CH3COO]-	496.28170	235.4
[M+Na-2H]-	458.24252	202.2
[M]+	437.26730	204.2
[M]-	437.26840	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.27513

208.8

[M+Na]+

460.25707

210.5

[M-H]-

436.26057

215.1

[M+NH4]+

455.30167

217.1

[M+K]+

476.23101

205.4

[M+H-H2O]+

420.26511

198.3

[M+HCOO]-

482.26605

219.9

[M+CH3COO]-

496.28170

235.4

[M+Na-2H]-

458.24252

202.2

[M]+

437.26730

204.2

[M]-

437.26840

204.2

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

Chembl188969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe