PubChemLite - Chembl128135 (C26H26N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)/t23-,24-/m0/s1

InChIKey

OIKITZBTDSAJQH-ZEQRLZLVSA-N

Compound name

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

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]+	431.19655	205.4
[M+Na]+	453.17849	205.2
[M-H]-	429.18199	213.0
[M+NH4]+	448.22309	212.3
[M+K]+	469.15243	201.3
[M+H-H2O]+	413.18653	194.0
[M+HCOO]-	475.18747	226.1
[M+CH3COO]-	489.20312	231.1
[M+Na-2H]-	451.16394	205.9
[M]+	430.18872	205.0
[M]-	430.18982	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.19655

205.4

[M+Na]+

453.17849

205.2

[M-H]-

429.18199

213.0

[M+NH4]+

448.22309

212.3

[M+K]+

469.15243

201.3

[M+H-H2O]+

413.18653

194.0

[M+HCOO]-

475.18747

226.1

[M+CH3COO]-

489.20312

231.1

[M+Na-2H]-

451.16394

205.9

[M]+

430.18872

205.0

[M]-

430.18982

205.0

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

Chembl128135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe