CID 3007135
1h-pyrrole-2-carboxylic acid, 4-(aminocarbonyl)-1-[3-bromo-4-(1,1-dimethylethyl)benzoyl]-2,5-dihydro-2-(2-methylpropyl)-5-(2-thiazolyl)-, 1,1-dimethylethyl ester, (2s,5r)-
Structural Information
- Molecular Formula
- C28H36BrN3O4S
- SMILES
- CC(C)C[C@]1(C=C([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Br)C3=NC=CS3)C(=O)N)C(=O)OC(C)(C)C
- InChI
- InChI=1S/C28H36BrN3O4S/c1-16(2)14-28(25(35)36-27(6,7)8)15-18(22(30)33)21(23-31-11-12-37-23)32(28)24(34)17-9-10-19(20(29)13-17)26(3,4)5/h9-13,15-16,21H,14H2,1-8H3,(H2,30,33)/t21-,28+/m1/s1
- InChIKey
- HMUABKRLJOZYPJ-PIKZIKFNSA-N
- Compound name
- tert-butyl (2R,5S)-1-(3-bromo-4-tert-butylbenzoyl)-3-carbamoyl-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-5-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 590.16828 | 225.6 |
[M+Na]+ | 612.15022 | 233.1 |
[M-H]- | 588.15372 | 235.4 |
[M+NH4]+ | 607.19482 | 236.5 |
[M+K]+ | 628.12416 | 222.7 |
[M+H-H2O]+ | 572.15826 | 226.0 |
[M+HCOO]- | 634.15920 | 232.7 |
[M+CH3COO]- | 648.17485 | 250.6 |
[M+Na-2H]- | 610.13567 | 221.2 |
[M]+ | 589.16045 | 249.5 |
[M]- | 589.16155 | 249.5 |
Literature stripe
No literature data available for this compound.