PubChemLite - Schembl5113352 (C31H31N7O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)C(=O)N)C(=O)N)N=C2C6=COC=C6

InChI

InChI=1S/C31H31N7O5/c32-27(39)25(13-19-15-34-23-8-7-20(14-22(19)23)35-31(42)28(33)40)37-30(41)17-6-9-26-24(12-17)36-29(18-10-11-43-16-18)38(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,34H,1-5,13H2,(H2,32,39)(H2,33,40)(H,35,42)(H,37,41)/t25-/m0/s1

InChIKey

UCHOKLYWPLRIDJ-VWLOTQADSA-N

Compound name

N'-[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1H-indol-5-yl]oxamide

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]+	582.24593	223.3
[M+Na]+	604.22787	223.5
[M-H]-	580.23137	234.5
[M+NH4]+	599.27247	225.0
[M+K]+	620.20181	221.7
[M+H-H2O]+	564.23591	214.5
[M+HCOO]-	626.23685	238.0
[M+CH3COO]-	640.25250	228.0
[M+Na-2H]-	602.21332	219.0
[M]+	581.23810	221.7
[M]-	581.23920	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.24593

223.3

[M+Na]+

604.22787

223.5

[M-H]-

580.23137

234.5

[M+NH4]+

599.27247

225.0

[M+K]+

620.20181

221.7

[M+H-H2O]+

564.23591

214.5

[M+HCOO]-

626.23685

238.0

[M+CH3COO]-

640.25250

228.0

[M+Na-2H]-

602.21332

219.0

[M]+

581.23810

221.7

[M]-

581.23920

221.7

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

Schembl5113352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe