CID 90657417

N,n-dihydroxy-l-trihomomethionine

Structural Information

Molecular Formula
C8H17NO4S
SMILES
CSCCCCC[C@@H](C(=O)O)N(O)O
InChI
InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKey
PBLLFERESQOVTJ-ZETCQYMHSA-N
Compound name
(2S)-2-(dihydroxyamino)-7-methylsulfanylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08783 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09511 150.6
[M+Na]+ 246.07705 154.1
[M-H]- 222.08055 147.4
[M+NH4]+ 241.12165 167.1
[M+K]+ 262.05099 152.9
[M+H-H2O]+ 206.08509 144.7
[M+HCOO]- 268.08603 164.1
[M+CH3COO]- 282.10168 186.5
[M+Na-2H]- 244.06250 149.2
[M]+ 223.08728 153.0
[M]- 223.08838 153.0
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.