CID 54244650
Schembl2439885
Structural Information
- Molecular Formula
- C12H18ClN3O8S
- SMILES
- C(CC(=O)NC(CSC(C(=O)O)Cl)C(=O)NCC(=O)O)C(C(=O)O)N
- InChI
- InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)
- InChIKey
- QSJWCVDVLJSMFK-UHFFFAOYSA-N
- Compound name
- 2-amino-5-[[3-[carboxy(chloro)methyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 400.05760 | 181.7 |
[M+Na]+ | 422.03954 | 180.8 |
[M-H]- | 398.04304 | 176.2 |
[M+NH4]+ | 417.08414 | 197.9 |
[M+K]+ | 438.01348 | 179.5 |
[M+H-H2O]+ | 382.04758 | 176.1 |
[M+HCOO]- | 444.04852 | 184.2 |
[M+CH3COO]- | 458.06417 | 219.7 |
[M+Na-2H]- | 420.02499 | 174.3 |
[M]+ | 399.04977 | 182.8 |
[M]- | 399.05087 | 182.8 |