PubChemLite - N-(1-benzotriazolecarbonyl)-l-phenylalanine cyclohexanemethylamide (C23H27N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C23H27N5O2/c29-22(24-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(30)28-21-14-8-7-13-19(21)26-27-28/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,30)/t20-/m0/s1

InChIKey

QJNDIWVCEBBJLS-FQEVSTJZSA-N

Compound name

N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

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]+	406.22374	194.3
[M+Na]+	428.20568	195.8
[M-H]-	404.20918	199.6
[M+NH4]+	423.25028	201.6
[M+K]+	444.17962	190.5
[M+H-H2O]+	388.21372	182.2
[M+HCOO]-	450.21466	210.4
[M+CH3COO]-	464.23031	200.8
[M+Na-2H]-	426.19113	196.2
[M]+	405.21591	190.5
[M]-	405.21701	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.22374

194.3

[M+Na]+

428.20568

195.8

[M-H]-

404.20918

199.6

[M+NH4]+

423.25028

201.6

[M+K]+

444.17962

190.5

[M+H-H2O]+

388.21372

182.2

[M+HCOO]-

450.21466

210.4

[M+CH3COO]-

464.23031

200.8

[M+Na-2H]-

426.19113

196.2

[M]+

405.21591

190.5

[M]-

405.21701

190.5

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

N-(1-benzotriazolecarbonyl)-l-phenylalanine cyclohexanemethylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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