CID 3006702
3-(acetoxymethyl)-7-[(3-anilino-3-thioxo-propanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Structural Information
- Molecular Formula
- C19H19N3O6S2
- SMILES
- CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC(=S)NC3=CC=CC=C3)SC1)C(=O)O
- InChI
- InChI=1S/C19H19N3O6S2/c1-10(23)28-8-11-9-30-18-15(17(25)22(18)16(11)19(26)27)21-13(24)7-14(29)20-12-5-3-2-4-6-12/h2-6,15,18H,7-9H2,1H3,(H,20,29)(H,21,24)(H,26,27)
- InChIKey
- IHWWEZKOYQWRHV-UHFFFAOYSA-N
- Compound name
- 3-(acetyloxymethyl)-7-[(3-anilino-3-sulfanylidenepropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 450.07881 | 198.9 |
[M+Na]+ | 472.06075 | 196.9 |
[M-H]- | 448.06425 | 199.8 |
[M+NH4]+ | 467.10535 | 198.4 |
[M+K]+ | 488.03469 | 196.6 |
[M+H-H2O]+ | 432.06879 | 182.7 |
[M+HCOO]- | 494.06973 | 201.7 |
[M+CH3COO]- | 508.08538 | 232.9 |
[M+Na-2H]- | 470.04620 | 195.3 |
[M]+ | 449.07098 | 208.2 |
[M]- | 449.07208 | 208.2 |
Literature stripe
Patent stripe
No patent data available for this compound.