PubChemLite - Chembl364269 (C27H30N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)NCC4CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H30N2O3/c30-24(28-16-18-11-12-18)17-29-23-15-21(27(31)32)13-14-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-10,13-15,18-19H,1,3-4,7-8,11-12,16-17H2,(H,28,30)(H,31,32)

InChIKey

BJUWPLKEADEIET-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-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]+	431.23293	197.4
[M+Na]+	453.21487	202.3
[M-H]-	429.21837	207.5
[M+NH4]+	448.25947	202.2
[M+K]+	469.18881	195.2
[M+H-H2O]+	413.22291	188.4
[M+HCOO]-	475.22385	214.0
[M+CH3COO]-	489.23950	204.8
[M+Na-2H]-	451.20032	195.5
[M]+	430.22510	197.2
[M]-	430.22620	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.23293

197.4

[M+Na]+

453.21487

202.3

[M-H]-

429.21837

207.5

[M+NH4]+

448.25947

202.2

[M+K]+

469.18881

195.2

[M+H-H2O]+

413.22291

188.4

[M+HCOO]-

475.22385

214.0

[M+CH3COO]-

489.23950

204.8

[M+Na-2H]-

451.20032

195.5

[M]+

430.22510

197.2

[M]-

430.22620

197.2

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

Chembl364269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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