CID 3045583
1h-azepine, hexahydro-1-((4-((1-(3-oxo-3-phenylpropyl)-1h-benzimidazol-2-yl)methyl)-1-piperazinyl)acetyl)-, (z)-2-butenedioate (1:2)
Structural Information
- Molecular Formula
- C29H37N5O2
- SMILES
- C1CCCN(CC1)C(=O)CN2CCN(CC2)CC3=NC4=CC=CC=C4N3CCC(=O)C5=CC=CC=C5
- InChI
- InChI=1S/C29H37N5O2/c35-27(24-10-4-3-5-11-24)14-17-34-26-13-7-6-12-25(26)30-28(34)22-31-18-20-32(21-19-31)23-29(36)33-15-8-1-2-9-16-33/h3-7,10-13H,1-2,8-9,14-23H2
- InChIKey
- MIEBPFBUHKWYAR-UHFFFAOYSA-N
- Compound name
- 3-[2-[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-phenylpropan-1-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 488.30202 | 221.6 |
[M+Na]+ | 510.28396 | 222.5 |
[M-H]- | 486.28746 | 227.4 |
[M+NH4]+ | 505.32856 | 222.9 |
[M+K]+ | 526.25790 | 218.5 |
[M+H-H2O]+ | 470.29200 | 205.8 |
[M+HCOO]- | 532.29294 | 228.6 |
[M+CH3COO]- | 546.30859 | 224.7 |
[M+Na-2H]- | 508.26941 | 216.7 |
[M]+ | 487.29419 | 213.7 |
[M]- | 487.29529 | 213.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.