CID 78976710

(2s)-4-methyl-2-{[(propan-2-yloxy)carbonyl]amino}pentanoic acid

Structural Information

Molecular Formula

C₁₀H₁₉NO₄

SMILES

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

InChI

InChI=1S/C10H19NO4/c1-6(2)5-8(9(12)13)11-10(14)15-7(3)4/h6-8H,5H2,1-4H3,(H,11,14)(H,12,13)/t8-/m0/s1

InChIKey

FQROXDSJFXVSJU-QMMMGPOBSA-N

Compound name

(2S)-4-methyl-2-(propan-2-yloxycarbonylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.13141 Da
Monoisotopic Mass: 2.1
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]+	218.138686	152.2
[M+Na]+	240.120628	156.0
[M-H]-	216.124134	150.7
[M+NH4]+	235.165233	169.4
[M+K]+	256.094568	157.0
[M+H-H2O]+	200.128670	146.7
[M+HCOO]-	262.129611	170.6
[M+CH3COO]-	276.145261	190.9
[M+Na-2H]-	238.106076	150.6
[M]+	217.13086142	153.2
[M]-	217.13195858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe