CID 135414263
Chembl252188
Structural Information
- Molecular Formula
- C21H27N5O6S
- SMILES
- CCCC1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N)CCC(C)C
- InChI
- InChI=1S/C21H27N5O6S/c1-4-5-15-19(28)18(21(29)26(24-15)9-8-12(2)3)20-23-14-7-6-13(32-11-17(22)27)10-16(14)33(30,31)25-20/h6-7,10,12,28H,4-5,8-9,11H2,1-3H3,(H2,22,27)(H,23,25)
- InChIKey
- ULFWQDVKNZSAAB-UHFFFAOYSA-N
- Compound name
- 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 478.17548 | 209.2 |
[M+Na]+ | 500.15742 | 217.0 |
[M-H]- | 476.16092 | 208.7 |
[M+NH4]+ | 495.20202 | 213.2 |
[M+K]+ | 516.13136 | 211.1 |
[M+H-H2O]+ | 460.16546 | 200.2 |
[M+HCOO]- | 522.16640 | 216.0 |
[M+CH3COO]- | 536.18205 | 236.0 |
[M+Na-2H]- | 498.14287 | 208.5 |
[M]+ | 477.16765 | 214.6 |
[M]- | 477.16875 | 214.6 |