PubChemLite - Chembl370754 (C26H33N3O3)

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/C26H33N3O3/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/h1,10-11,16,18,20H,5-9,12-15,17H2,2-3H3,(H,31,32)

InChIKey

KANHEXVAOLZLBE-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-ethynylindole-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]+	436.25948	208.1
[M+Na]+	458.24142	213.1
[M-H]-	434.24492	210.9
[M+NH4]+	453.28602	214.9
[M+K]+	474.21536	204.2
[M+H-H2O]+	418.24946	191.7
[M+HCOO]-	480.25040	214.0
[M+CH3COO]-	494.26605	236.9
[M+Na-2H]-	456.22687	200.6
[M]+	435.25165	197.9
[M]-	435.25275	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.25948

208.1

[M+Na]+

458.24142

213.1

[M-H]-

434.24492

210.9

[M+NH4]+

453.28602

214.9

[M+K]+

474.21536

204.2

[M+H-H2O]+

418.24946

191.7

[M+HCOO]-

480.25040

214.0

[M+CH3COO]-

494.26605

236.9

[M+Na-2H]-

456.22687

200.6

[M]+

435.25165

197.9

[M]-

435.25275

197.9

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

Chembl370754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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