PubChemLite - Schembl13904787 (C33H31N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N

InChI

InChI=1S/C33H31N5O4/c34-30(39)28(17-20-7-3-1-4-8-20)37-32(40)26-15-11-21-18-22(12-14-25(21)35-26)31-36-27-19-23(33(41)42)13-16-29(27)38(31)24-9-5-2-6-10-24/h1,3-4,7-8,11-16,18-19,24,28H,2,5-6,9-10,17H2,(H2,34,39)(H,37,40)(H,41,42)/t28-/m0/s1

InChIKey

MHAVNMBXIJKFFM-NDEPHWFRSA-N

Compound name

2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-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]+	562.24488	228.1
[M+Na]+	584.22682	229.0
[M-H]-	560.23032	235.9
[M+NH4]+	579.27142	228.2
[M+K]+	600.20076	222.8
[M+H-H2O]+	544.23486	215.1
[M+HCOO]-	606.23580	238.2
[M+CH3COO]-	620.25145	231.4
[M+Na-2H]-	582.21227	226.0
[M]+	561.23705	224.1
[M]-	561.23815	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.24488

228.1

[M+Na]+

584.22682

229.0

[M-H]-

560.23032

235.9

[M+NH4]+

579.27142

228.2

[M+K]+

600.20076

222.8

[M+H-H2O]+

544.23486

215.1

[M+HCOO]-

606.23580

238.2

[M+CH3COO]-

620.25145

231.4

[M+Na-2H]-

582.21227

226.0

[M]+

561.23705

224.1

[M]-

561.23815

224.1

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

Schembl13904787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe