CID 1272988
N-(1,3-benzodioxol-5-yl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
Structural Information
- Molecular Formula
- C27H25N3O5S2
- SMILES
- CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5)SC6=C3CCCC6
- InChI
- InChI=1S/C27H25N3O5S2/c1-2-33-18-10-8-17(9-11-18)30-26(32)24-19-5-3-4-6-22(19)37-25(24)29-27(30)36-14-23(31)28-16-7-12-20-21(13-16)35-15-34-20/h7-13H,2-6,14-15H2,1H3,(H,28,31)
- InChIKey
- SFPCIIOFYBLGDN-UHFFFAOYSA-N
- Compound name
- N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 536.13082 | 218.7 |
[M+Na]+ | 558.11276 | 227.5 |
[M-H]- | 534.11626 | 229.8 |
[M+NH4]+ | 553.15736 | 226.3 |
[M+K]+ | 574.08670 | 224.1 |
[M+H-H2O]+ | 518.12080 | 213.1 |
[M+HCOO]- | 580.12174 | 226.2 |
[M+CH3COO]- | 594.13739 | 226.7 |
[M+Na-2H]- | 556.09821 | 218.8 |
[M]+ | 535.12299 | 227.6 |
[M]- | 535.12409 | 227.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.