PubChemLite - N-(1-benzotriazolecarbonyl)-l-phenylalanine diphenylmethylamide (C29H25N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)N4C5=CC=CC=C5N=N4

InChI

InChI=1S/C29H25N5O2/c35-28(31-27(22-14-6-2-7-15-22)23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-29(36)34-26-19-11-10-18-24(26)32-33-34/h1-19,25,27H,20H2,(H,30,36)(H,31,35)/t25-/m0/s1

InChIKey

XRANFMZQMGBCBL-VWLOTQADSA-N

Compound name

N-[(2S)-1-(benzhydrylamino)-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]+	476.20812	210.1
[M+Na]+	498.19006	212.3
[M-H]-	474.19356	219.0
[M+NH4]+	493.23466	213.6
[M+K]+	514.16400	205.5
[M+H-H2O]+	458.19810	196.7
[M+HCOO]-	520.19904	228.0
[M+CH3COO]-	534.21469	216.1
[M+Na-2H]-	496.17551	213.4
[M]+	475.20029	208.9
[M]-	475.20139	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.20812

210.1

[M+Na]+

498.19006

212.3

[M-H]-

474.19356

219.0

[M+NH4]+

493.23466

213.6

[M+K]+

514.16400

205.5

[M+H-H2O]+

458.19810

196.7

[M+HCOO]-

520.19904

228.0

[M+CH3COO]-

534.21469

216.1

[M+Na-2H]-

496.17551

213.4

[M]+

475.20029

208.9

[M]-

475.20139

208.9

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 diphenylmethylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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