CID 7020165

Thr-met

Structural Information

Molecular Formula
C9H18N2O4S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N)O
InChI
InChI=1S/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKey
APIDTRXFGYOLLH-VQVTYTSYSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1448
Patents

250.09872 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10600 157.7
[M+Na]+ 273.08794 160.2
[M+NH4]+ 268.13254 161.2
[M+K]+ 289.06188 158.4
[M-H]- 249.09144 153.6
[M+Na-2H]- 271.07339 155.2
[M]+ 250.09817 156.4
[M]- 250.09927 156.4
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