CID 16076954
Schembl12055256
Structural Information
- Molecular Formula
- C43H53N5O9S
- SMILES
- CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC(=C4)C5=CC=C(C=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
- InChI
- InChI=1S/C43H53N5O9S/c1-9-28-24-43(28,39(51)47-58(53,54)32-19-20-32)46-37(49)35-23-31(25-48(35)38(50)36(41(2,3)4)45-40(52)57-42(5,6)7)56-30-21-33(26-13-11-10-12-14-26)44-34(22-30)27-15-17-29(55-8)18-16-27/h9-18,21-22,28,31-32,35-36H,1,19-20,23-25H2,2-8H3,(H,45,52)(H,46,49)(H,47,51)/t28-,31-,35+,36-,43-/m1/s1
- InChIKey
- XCEYTUSNFWDOIW-CLBRWHSJSA-N
- Compound name
- tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)-6-phenylpyridin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 816.36368 | 237.9 |
[M+Na]+ | 838.34562 | 250.7 |
[M-H]- | 814.34912 | 241.5 |
[M+NH4]+ | 833.39022 | 243.2 |
[M+K]+ | 854.31956 | 235.8 |
[M+H-H2O]+ | 798.35366 | 247.3 |
[M+HCOO]- | 860.35460 | 244.8 |
[M+CH3COO]- | 874.37025 | 292.5 |
[M+Na-2H]- | 836.33107 | 259.0 |
[M]+ | 815.35585 | 265.7 |
[M]- | 815.35695 | 265.7 |
Literature stripe
No literature data available for this compound.