PubChemLite - N-(1-benzotriazolecarbonyl)-l-phenylalanine cyclohexylamide (C22H25N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N5O2/c28-21(23-17-11-5-2-6-12-17)19(15-16-9-3-1-4-10-16)24-22(29)27-20-14-8-7-13-18(20)25-26-27/h1,3-4,7-10,13-14,17,19H,2,5-6,11-12,15H2,(H,23,28)(H,24,29)/t19-/m0/s1

InChIKey

ANTPFYLQZPZACB-IBGZPJMESA-N

Compound name

N-[(2S)-1-(cyclohexylamino)-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]+	392.20812	190.1
[M+Na]+	414.19006	192.1
[M-H]-	390.19356	195.6
[M+NH4]+	409.23466	198.0
[M+K]+	430.16400	186.9
[M+H-H2O]+	374.19810	178.1
[M+HCOO]-	436.19904	206.5
[M+CH3COO]-	450.21469	197.1
[M+Na-2H]-	412.17551	192.5
[M]+	391.20029	185.9
[M]-	391.20139	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20812

190.1

[M+Na]+

414.19006

192.1

[M-H]-

390.19356

195.6

[M+NH4]+

409.23466

198.0

[M+K]+

430.16400

186.9

[M+H-H2O]+

374.19810

178.1

[M+HCOO]-

436.19904

206.5

[M+CH3COO]-

450.21469

197.1

[M+Na-2H]-

412.17551

192.5

[M]+

391.20029

185.9

[M]-

391.20139

185.9

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 cyclohexylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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