CID 58957760

Chebi:143556

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₅

SMILES

CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)O

InChI

InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t8-,12?/m0/s1

InChIKey

VICYTSBIRVLSRJ-KBPLZSHQSA-N

Compound name

(2S)-5-amino-2-[(3-hydroxy-3-methylhexanoyl)amino]-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 274.15286 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]+	275.16014	164.3
[M+Na]+	297.14208	166.6
[M+NH4]+	292.18668	166.2
[M+K]+	313.11602	167.0
[M-H]-	273.14558	158.8
[M+Na-2H]-	295.12753	161.4
[M]+	274.15231	162.1
[M]-	274.15341	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe