PubChemLite - Chembl191207 (C26H37N3O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=C(N1CC(=O)N3CCC(CC3)N(C)C)C=C(C=C2)C(=O)O)C4CCCCC4

InChI

InChI=1S/C26H37N3O3/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/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H,31,32)

InChIKey

RFEGIRHSGJJTLY-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-ethylindole-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]+	440.29076	209.8
[M+Na]+	462.27270	211.2
[M-H]-	438.27620	216.0
[M+NH4]+	457.31730	218.1
[M+K]+	478.24664	206.7
[M+H-H2O]+	422.28074	199.2
[M+HCOO]-	484.28168	220.8
[M+CH3COO]-	498.29733	236.1
[M+Na-2H]-	460.25815	203.1
[M]+	439.28293	205.9
[M]-	439.28403	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.29076

209.8

[M+Na]+

462.27270

211.2

[M-H]-

438.27620

216.0

[M+NH4]+

457.31730

218.1

[M+K]+

478.24664

206.7

[M+H-H2O]+

422.28074

199.2

[M+HCOO]-

484.28168

220.8

[M+CH3COO]-

498.29733

236.1

[M+Na-2H]-

460.25815

203.1

[M]+

439.28293

205.9

[M]-

439.28403

205.9

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

Chembl191207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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