CID 3070444
86490-15-5
Structural Information
- Molecular Formula
- C34H33ClN2O3S
- SMILES
- C1CN(CCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4CC5=CC=CC=C5SC6=C4C=C(C=C6)Cl
- InChI
- InChI=1S/C34H33ClN2O3S/c35-28-15-16-32-29(24-28)30(23-25-9-7-8-14-31(25)41-32)37-19-17-36(18-20-37)21-22-40-33(38)34(39,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-16,24,30,39H,17-23H2
- InChIKey
- CHBQMOYQDCSNJC-UHFFFAOYSA-N
- Compound name
- 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2,2-diphenylacetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 585.19734 | 240.9 |
[M+Na]+ | 607.17928 | 243.5 |
[M-H]- | 583.18278 | 248.9 |
[M+NH4]+ | 602.22388 | 242.7 |
[M+K]+ | 623.15322 | 240.2 |
[M+H-H2O]+ | 567.18732 | 229.7 |
[M+HCOO]- | 629.18826 | 240.2 |
[M+CH3COO]- | 643.20391 | 243.7 |
[M+Na-2H]- | 605.16473 | 240.2 |
[M]+ | 584.18951 | 237.7 |
[M]- | 584.19061 | 237.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.