CID 129757472

2445750-28-5

Structural Information

Molecular Formula
C9H18N2O4S
SMILES
COC(=O)[C@H](CO)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C9H18N2O4S/c1-15-9(14)7(5-12)11-8(13)6(10)3-4-16-2/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7-/m0/s1
InChIKey
MTNYKHSWJNHYQO-BQBZGAKWSA-N
Compound name
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.09872 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10600 157.8
[M+Na]+ 273.08794 161.2
[M+NH4]+ 268.13254 161.9
[M+K]+ 289.06188 158.3
[M-H]- 249.09144 154.5
[M+Na-2H]- 271.07339 156.2
[M]+ 250.09817 157.0
[M]- 250.09927 157.0
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

No patent data available for this compound.