CID 165751772

En300-37101586

Structural Information

Molecular Formula
C10H18N2O4S
SMILES
CC(=O)N[C@@H](CCSC)C(=O)NCCC(=O)O
InChI
InChI=1S/C10H18N2O4S/c1-7(13)12-8(4-6-17-2)10(16)11-5-3-9(14)15/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
BDZNTTKYVREYTB-QMMMGPOBSA-N
Compound name
3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09872 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10600 161.3
[M+Na]+ 285.08794 163.9
[M-H]- 261.09144 159.2
[M+NH4]+ 280.13254 176.4
[M+K]+ 301.06188 162.4
[M+H-H2O]+ 245.09598 154.5
[M+HCOO]- 307.09692 175.9
[M+CH3COO]- 321.11257 197.9
[M+Na-2H]- 283.07339 158.8
[M]+ 262.09817 163.3
[M]- 262.09927 163.3
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

No patent data available for this compound.