CID 129757472

Methyl (2s)-2-[(2s)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanoate hydrochloride

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 158.2
[M+Na]+ 273.08794 160.9
[M-H]- 249.09144 155.8
[M+NH4]+ 268.13254 173.6
[M+K]+ 289.06188 160.0
[M+H-H2O]+ 233.09598 151.5
[M+HCOO]- 295.09692 172.4
[M+CH3COO]- 309.11257 195.3
[M+Na-2H]- 271.07339 155.1
[M]+ 250.09817 159.5
[M]- 250.09927 159.5
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

No patent data available for this compound.