CID 3087448

Isostatin

Structural Information

Molecular Formula

C₈H₁₇NO₃

SMILES

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

InChI

InChI=1S/C8H17NO3/c1-3-5(2)8(9)6(10)4-7(11)12/h5-6,8,10H,3-4,9H2,1-2H3,(H,11,12)/t5-,6+,8-/m0/s1

InChIKey

NUOADXFOULDPJQ-BBVRLYRLSA-N

Compound name

(3R,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
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

No literature data available for this compound.

Patent stripe

patents stripe