CID 3009394
Schembl7958834
Structural Information
- Molecular Formula
- C33H38N2O6S
- SMILES
- CN(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)OCCOC)S(=O)(=O)CC2)C5CCOCC5
- InChI
- InChI=1S/C33H38N2O6S/c1-35(30-13-16-40-17-14-30)23-24-3-8-29(9-4-24)34-33(36)27-15-20-42(37,38)32-12-7-26(21-28(32)22-27)25-5-10-31(11-6-25)41-19-18-39-2/h3-12,21-22,30H,13-20,23H2,1-2H3,(H,34,36)
- InChIKey
- RKZTZWWISLIGNE-UHFFFAOYSA-N
- Compound name
- 7-[4-(2-methoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 591.25234 | 245.6 |
[M+Na]+ | 613.23428 | 245.5 |
[M-H]- | 589.23778 | 258.7 |
[M+NH4]+ | 608.27888 | 248.7 |
[M+K]+ | 629.20822 | 248.8 |
[M+H-H2O]+ | 573.24232 | 234.8 |
[M+HCOO]- | 635.24326 | 256.6 |
[M+CH3COO]- | 649.25891 | 249.8 |
[M+Na-2H]- | 611.21973 | 244.3 |
[M]+ | 590.24451 | 245.8 |
[M]- | 590.24561 | 245.8 |