CID 87131121

3(1)-hydroxy-l-isoleucine

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

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

InChI

InChI=1S/C6H13NO3/c1-2-4(3-8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1

InChIKey

FBQPPRTWSNHYNZ-UHNVWZDZSA-N

Compound name

(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 97
Patents: 147.08954 Da
Monoisotopic Mass: -2.9
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]+	148.09682	133.5
[M+Na]+	170.07876	138.5
[M-H]-	146.08226	130.4
[M+NH4]+	165.12336	152.6
[M+K]+	186.05270	138.2
[M+H-H2O]+	130.08680	128.7
[M+HCOO]-	192.08774	152.5
[M+CH3COO]-	206.10339	174.0
[M+Na-2H]-	168.06421	134.6
[M]+	147.08899	130.6
[M]-	147.09009	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe