CID 4448381

Ms dipeptide

Structural Information

Molecular Formula
C8H16N2O4S
SMILES
CSCCC(C(=O)NC(CO)C(=O)O)N
InChI
InChI=1S/C8H16N2O4S/c1-15-3-2-5(9)7(12)10-6(4-11)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)
InChIKey
WEDDFMCSUNNZJR-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2753
Patents

236.08308 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09036 153.7
[M+Na]+ 259.07230 156.2
[M-H]- 235.07580 149.8
[M+NH4]+ 254.11690 168.7
[M+K]+ 275.04624 154.7
[M+H-H2O]+ 219.08034 147.2
[M+HCOO]- 281.08128 166.6
[M+CH3COO]- 295.09693 190.7
[M+Na-2H]- 257.05775 150.5
[M]+ 236.08253 152.7
[M]- 236.08363 152.7
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