CID 123915

Statine

Structural Information

Molecular Formula

C₈H₁₇NO₃

SMILES

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

InChI

InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1

InChIKey

DFVFTMTWCUHJBL-BQBZGAKWSA-N

Compound name

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 132
References: 42159
Patents: 175.12085 Da
Monoisotopic Mass: -2.4
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]+	176.12813	141.3
[M+Na]+	198.11007	147.0
[M+NH4]+	193.15467	146.4
[M+K]+	214.08401	145.6
[M-H]-	174.11357	138.1
[M+Na-2H]-	196.09552	140.8
[M]+	175.12030	140.5
[M]-	175.12140	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe