CID 49852350

N,n-dihydroxy-l-isoleucine

Structural Information

Molecular Formula
C6H13NO4
SMILES
CC[C@H](C)[C@@H](C(=O)O)N(O)O
InChI
InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey
SCCQCCCXSLYFHJ-WHFBIAKZSA-N
Compound name
(2S,3S)-2-(dihydroxyamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

163.08446 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 135.5
[M+Na]+ 186.073678 140.2
[M-H]- 162.077184 133.0
[M+NH4]+ 181.118283 154.1
[M+K]+ 202.047618 141.4
[M+H-H2O]+ 146.081720 130.6
[M+HCOO]- 208.082661 154.4
[M+CH3COO]- 222.098311 177.7
[M+Na-2H]- 184.059126 136.5
[M]+ 163.08391142 134.5
[M]- 163.08500858 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe