CID 10942966

N-(methoxycarbonyl)-l-valine

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

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

InChI

InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1

InChIKey

CEFVHPDFGLDQKU-YFKPBYRVSA-N

Compound name

(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1748
Patents: 175.08446 Da
Monoisotopic Mass: 0.9
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]+	176.09174	138.3
[M+Na]+	198.07368	143.5
[M-H]-	174.07718	137.2
[M+NH4]+	193.11828	157.2
[M+K]+	214.04762	144.7
[M+H-H2O]+	158.08172	133.2
[M+HCOO]-	220.08266	158.7
[M+CH3COO]-	234.09831	180.9
[M+Na-2H]-	196.05913	139.4
[M]+	175.08391	138.8
[M]-	175.08501	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe