CID 1771173

N-formyl-l-methionyl-l-alaninate

Structural Information

Molecular Formula
C9H16N2O4S
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChIKey
GBWVAAKKEIOROG-BQBZGAKWSA-N
Compound name
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

248.08308 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09036 156.7
[M+Na]+ 271.07230 159.6
[M-H]- 247.07580 154.8
[M+NH4]+ 266.11690 172.3
[M+K]+ 287.04624 158.4
[M+H-H2O]+ 231.08034 150.0
[M+HCOO]- 293.08128 171.6
[M+CH3COO]- 307.09693 195.6
[M+Na-2H]- 269.05775 154.6
[M]+ 248.08253 158.4
[M]- 248.08363 158.4
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