CID 7009581

Met-ala

Structural Information

Molecular Formula
C8H16N2O3S
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKey
JHKXZYLNVJRAAJ-WDSKDSINSA-N
Compound name
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3588
Patents

220.08817 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09545 151.1
[M+Na]+ 243.07739 154.3
[M-H]- 219.08089 148.8
[M+NH4]+ 238.12199 167.7
[M+K]+ 259.05133 153.1
[M+H-H2O]+ 203.08543 144.7
[M+HCOO]- 265.08637 165.2
[M+CH3COO]- 279.10202 190.8
[M+Na-2H]- 241.06284 148.2
[M]+ 220.08762 150.6
[M]- 220.08872 150.6
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.