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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

589.161 Da
Monoisotopic Mass

5.9
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe