CID 146037064

(4s)-31,4-dihydroxy-l-isoleucine

Structural Information

Molecular Formula
C6H13NO4
SMILES
C[C@@H]([C@H](CO)[C@@H](C(=O)O)N)O
InChI
InChI=1S/C6H13NO4/c1-3(9)4(2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1
InChIKey
UBLKCZXWFBWGNA-YUPRTTJUSA-N
Compound name
(2S,3S,4S)-2-amino-4-hydroxy-3-(hydroxymethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

163.08446 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.09174 136.8
[M+Na]+ 186.07368 141.0
[M-H]- 162.07718 132.3
[M+NH4]+ 181.11828 154.3
[M+K]+ 202.04762 141.0
[M+H-H2O]+ 146.08172 132.0
[M+HCOO]- 208.08266 153.5
[M+CH3COO]- 222.09831 174.8
[M+Na-2H]- 184.05913 136.1
[M]+ 163.08391 132.8
[M]- 163.08501 132.8
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.