CID 15958632

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-(2-bromophenyl)carbamate

Structural Information

Molecular Formula
C32H44BrN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=CC=CC=C4Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44BrN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
YHUMEJVWEWMCKI-ZDQXJIIESA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.2043 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.21158 223.8
[M+Na]+ 776.19352 223.0
[M-H]- 752.19702 232.3
[M+NH4]+ 771.23812 217.7
[M+K]+ 792.16746 214.2
[M+H-H2O]+ 736.20156 226.8
[M+HCOO]- 798.20250 227.8
[M+CH3COO]- 812.21815 275.7
[M+Na-2H]- 774.17897 247.8
[M]+ 753.20375 245.8
[M]- 753.20485 245.8
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

No patent data available for this compound.