CID 59475296

Chebi:145805

Structural Information

Molecular Formula
C10H21NO3S
SMILES
CCCC(C)(CCO)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1
InChIKey
TZOZQHMXIZVAKI-PEHGTWAWSA-N
Compound name
(2R)-2-amino-3-(1-hydroxy-3-methylhexan-3-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

235.12422 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13150 156.7
[M+Na]+ 258.11344 160.1
[M-H]- 234.11694 152.9
[M+NH4]+ 253.15804 172.7
[M+K]+ 274.08738 157.6
[M+H-H2O]+ 218.12148 151.2
[M+HCOO]- 280.12242 168.2
[M+CH3COO]- 294.13807 189.2
[M+Na-2H]- 256.09889 155.2
[M]+ 235.12367 157.5
[M]- 235.12477 157.6
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

patents stripe