CID 85744

Alanyl-methionine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1683
Patents

220.08817 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.095446 151.1
[M+Na]+ 243.077388 154.3
[M-H]- 219.080894 148.8
[M+NH4]+ 238.121993 167.7
[M+K]+ 259.051328 153.1
[M+H-H2O]+ 203.085430 144.7
[M+HCOO]- 265.086371 165.2
[M+CH3COO]- 279.102021 190.8
[M+Na-2H]- 241.062836 148.2
[M]+ 220.08762142 150.6
[M]- 220.08871858 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.