CID 6918732

Hydroxyisoleucine

Structural Information

Molecular Formula
C6H13NO3
SMILES
C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
InChIKey
OSCCDBFHNMXNME-YUPRTTJUSA-N
Compound name
(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

73
References

1763
Patents

147.08954 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.096816 133.6
[M+Na]+ 170.078758 138.5
[M-H]- 146.082264 130.7
[M+NH4]+ 165.123363 152.7
[M+K]+ 186.052698 138.7
[M+H-H2O]+ 130.086800 129.0
[M+HCOO]- 192.087741 151.7
[M+CH3COO]- 206.103391 175.0
[M+Na-2H]- 168.064206 133.5
[M]+ 147.08899142 130.2
[M]- 147.09008858 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.