CID 3009393
Schembl7866956
Structural Information
- Molecular Formula
- C34H39N3O5S
- SMILES
- CN(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)N5CCOCC5)S(=O)(=O)CC2)C6CCOCC6
- InChI
- InChI=1S/C34H39N3O5S/c1-36(31-12-17-41-18-13-31)24-25-2-7-30(8-3-25)35-34(38)28-14-21-43(39,40)33-11-6-27(22-29(33)23-28)26-4-9-32(10-5-26)37-15-19-42-20-16-37/h2-11,22-23,31H,12-21,24H2,1H3,(H,35,38)
- InChIKey
- GXFGKJHDAZJDQZ-UHFFFAOYSA-N
- Compound name
- N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-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]+ | 602.26833 | 247.4 |
[M+Na]+ | 624.25027 | 246.4 |
[M-H]- | 600.25377 | 261.5 |
[M+NH4]+ | 619.29487 | 246.9 |
[M+K]+ | 640.22421 | 249.2 |
[M+H-H2O]+ | 584.25831 | 234.7 |
[M+HCOO]- | 646.25925 | 253.2 |
[M+CH3COO]- | 660.27490 | 250.1 |
[M+Na-2H]- | 622.23572 | 245.0 |
[M]+ | 601.26050 | 241.2 |
[M]- | 601.26160 | 241.2 |