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
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 |