CID 18218230

Methionyl-threonine

Structural Information

Molecular Formula
C9H18N2O4S
SMILES
CC(C(C(=O)O)NC(=O)C(CCSC)N)O
InChI
InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKey
KAKJTZWHIUWTTD-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

250.09872 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10600 158.5
[M+Na]+ 273.08794 160.4
[M-H]- 249.09144 154.5
[M+NH4]+ 268.13254 172.9
[M+K]+ 289.06188 159.2
[M+H-H2O]+ 233.09598 152.0
[M+HCOO]- 295.09692 170.0
[M+CH3COO]- 309.11257 194.7
[M+Na-2H]- 271.07339 153.7
[M]+ 250.09817 157.3
[M]- 250.09927 157.3
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