CID 4521909

Carbobenzyloxy-beta-alanyl-beta-alanine benzyl ester

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₅

SMILES

C1=CC=C(C=C1)COC(=O)CCNC(=O)CCNC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H24N2O5/c24-19(11-13-23-21(26)28-16-18-9-5-2-6-10-18)22-14-12-20(25)27-15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,22,24)(H,23,26)

InChIKey

HCEGGRLKILDMSE-UHFFFAOYSA-N

Compound name

benzyl 3-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.16852 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

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]+	385.175796	192.2
[M+Na]+	407.157738	193.5
[M-H]-	383.161244	197.3
[M+NH4]+	402.202343	201.9
[M+K]+	423.131678	191.0
[M+H-H2O]+	367.165780	182.0
[M+HCOO]-	429.166721	214.8
[M+CH3COO]-	443.182371	220.9
[M+Na-2H]-	405.143186	194.0
[M]+	384.16797142	194.9
[M]-	384.16906858	194.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.