17479-62-8 (C24H24N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CCCC(=O)O

InChI

InChI=1S/C24H24N2O4/c27-22(11-6-12-23(28)29)26-21(15-17-7-2-1-3-8-17)24(30)25-20-14-13-18-9-4-5-10-19(18)16-20/h1-5,7-10,13-14,16,21H,6,11-12,15H2,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1

InChIKey

UNBPEIBIPPJZIR-NRFANRHFSA-N

Compound name

5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

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]+	405.180876	196.6
[M+Na]+	427.162818	197.8
[M-H]-	403.166324	201.1
[M+NH4]+	422.207423	205.5
[M+K]+	443.136758	193.6
[M+H-H2O]+	387.170860	186.9
[M+HCOO]-	449.171801	215.0
[M+CH3COO]-	463.187451	226.7
[M+Na-2H]-	425.148266	197.9
[M]+	404.17305142	195.7
[M]-	404.17414858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.180876

196.6

[M+Na]+

427.162818

197.8

[M-H]-

403.166324

201.1

[M+NH4]+

422.207423

205.5

[M+K]+

443.136758

193.6

[M+H-H2O]+

387.170860

186.9

[M+HCOO]-

449.171801

215.0

[M+CH3COO]-

463.187451

226.7

[M+Na-2H]-

425.148266

197.9

[M]+

404.17305142

195.7

[M]-

404.17414858

195.7

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

17479-62-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe