CID 135976531
Chembl1076302
Structural Information
- Molecular Formula
- C26H27ClN4O6S2
- SMILES
- CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=C(C=C6)Cl)O
- InChI
- InChI=1S/C26H27ClN4O6S2/c1-38(34,35)29-18-10-11-19-20(12-18)39(36,37)30-25(28-19)22-24(32)21-15-4-6-16(7-5-15)23(21)31(26(22)33)13-14-2-8-17(27)9-3-14/h2-3,8-12,15-16,21,23,29,32H,4-7,13H2,1H3,(H,28,30)/t15?,16?,21-,23+/m1/s1
- InChIKey
- BSDKLMGJZAZCQH-PXQYLUNASA-N
- Compound name
- N-[3-[(2S,7R)-3-[(4-chlorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 591.11338 | 217.6 |
[M+Na]+ | 613.09532 | 220.9 |
[M-H]- | 589.09882 | 214.5 |
[M+NH4]+ | 608.13992 | 223.1 |
[M+K]+ | 629.06926 | 216.5 |
[M+H-H2O]+ | 573.10336 | 210.2 |
[M+HCOO]- | 635.10430 | 205.0 |
[M+CH3COO]- | 649.11995 | 219.5 |
[M+Na-2H]- | 611.08077 | 228.7 |
[M]+ | 590.10555 | 223.5 |
[M]- | 590.10665 | 223.5 |
Literature stripe
Patent stripe
No patent data available for this compound.