CID 21116163

Schembl28805499

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₅

SMILES

C[C@@H](C(=O)N([C@@H](C)C(=O)O)C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C14H18N2O5/c1-9(15)12(17)16(10(2)13(18)19)14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8,15H2,1-2H3,(H,18,19)/t9-,10-/m0/s1

InChIKey

NAGPRSKMAWUDOI-UWVGGRQHSA-N

Compound name

(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.12158 Da
Monoisotopic Mass: -1.4
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]+	295.128856	168.3
[M+Na]+	317.110798	170.9
[M-H]-	293.114304	170.8
[M+NH4]+	312.155403	181.8
[M+K]+	333.084738	171.9
[M+H-H2O]+	277.118840	160.7
[M+HCOO]-	339.119781	188.3
[M+CH3COO]-	353.135431	207.2
[M+Na-2H]-	315.096246	166.2
[M]+	294.12103142	168.5
[M]-	294.12212858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe