CID 60952

N-(phenoxycarbonyl)-l-valine methyl ester

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)OC1=CC=CC=C1

InChI

InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1

InChIKey

HVZNBHBPOHUKAF-NSHDSACASA-N

Compound name

methyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 251.11575 Da
Monoisotopic Mass: 2.8
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]+	252.123026	158.0
[M+Na]+	274.104968	162.3
[M-H]-	250.108474	161.2
[M+NH4]+	269.149573	174.4
[M+K]+	290.078908	162.5
[M+H-H2O]+	234.113010	151.0
[M+HCOO]-	296.113951	179.6
[M+CH3COO]-	310.129601	196.2
[M+Na-2H]-	272.090416	159.4
[M]+	251.11520142	160.2
[M]-	251.11629858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe