CID 44146279
93665-43-1
Structural Information
- Molecular Formula
- C33H46N2O2S
- SMILES
- CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3CSC4=CC=CC=C42
- InChI
- InChI=1S/C33H46N2O2S/c1-2-3-4-5-6-7-8-19-33(36)37-26-25-35-23-21-34(22-24-35)20-13-17-30-29-15-10-9-14-28(29)27-38-32-18-12-11-16-31(30)32/h9-12,14-18H,2-8,13,19-27H2,1H3/b30-17-
- InChIKey
- FPIHMXBRLUINLA-LQNQUEJISA-N
- Compound name
- 2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl decanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 535.33528 | 234.8 |
[M+Na]+ | 557.31722 | 233.5 |
[M-H]- | 533.32072 | 237.3 |
[M+NH4]+ | 552.36182 | 238.9 |
[M+K]+ | 573.29116 | 229.5 |
[M+H-H2O]+ | 517.32526 | 223.9 |
[M+HCOO]- | 579.32620 | 238.8 |
[M+CH3COO]- | 593.34185 | 246.3 |
[M+Na-2H]- | 555.30267 | 229.8 |
[M]+ | 534.32745 | 233.5 |
[M]- | 534.32855 | 233.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.