CID 135874116
Chembl498376
Structural Information
- Molecular Formula
- C21H29N5O6S2
- SMILES
- CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C
- InChI
- InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)
- InChIKey
- OCQGEVFPTYSQCK-UHFFFAOYSA-N
- Compound name
- N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-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]+ | 512.16318 | 217.3 |
[M+Na]+ | 534.14512 | 224.1 |
[M-H]- | 510.14862 | 216.6 |
[M+NH4]+ | 529.18972 | 223.2 |
[M+K]+ | 550.11906 | 218.1 |
[M+H-H2O]+ | 494.15316 | 212.2 |
[M+HCOO]- | 556.15410 | 215.4 |
[M+CH3COO]- | 570.16975 | 236.9 |
[M+Na-2H]- | 532.13057 | 220.8 |
[M]+ | 511.15535 | 220.2 |
[M]- | 511.15645 | 220.2 |