PubChemLite - N-(1-benzotriazolecarbonyl)-l-phenylalanine pyrrolidineamide (C21H22N6O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H22N6O3/c28-19(23-20(29)26-12-6-7-13-26)17(14-15-8-2-1-3-9-15)22-21(30)27-18-11-5-4-10-16(18)24-25-27/h1-5,8-11,17H,6-7,12-14H2,(H,22,30)(H,23,28,29)/t17-/m0/s1

InChIKey

QGNAEGPCMRSGGS-KRWDZBQOSA-N

Compound name

N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-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]+	407.18260	191.4
[M+Na]+	429.16454	194.4
[M-H]-	405.16804	197.3
[M+NH4]+	424.20914	199.3
[M+K]+	445.13848	190.7
[M+H-H2O]+	389.17258	180.1
[M+HCOO]-	451.17352	208.7
[M+CH3COO]-	465.18917	198.8
[M+Na-2H]-	427.14999	191.7
[M]+	406.17477	189.9
[M]-	406.17587	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18260

191.4

[M+Na]+

429.16454

194.4

[M-H]-

405.16804

197.3

[M+NH4]+

424.20914

199.3

[M+K]+

445.13848

190.7

[M+H-H2O]+

389.17258

180.1

[M+HCOO]-

451.17352

208.7

[M+CH3COO]-

465.18917

198.8

[M+Na-2H]-

427.14999

191.7

[M]+

406.17477

189.9

[M]-

406.17587

189.9

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 pyrrolidineamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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