CID 5277263

(2s,4r)-n-[(1s,2r)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C48H58N6O8S
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)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)NC(C)(C)C
InChI
InChI=1S/C48H58N6O8S/c1-9-32-28-48(32,43(57)53-63(59,60)47(22-23-47)27-30-16-12-10-13-17-30)51-41(55)38-25-34(29-54(38)42(56)40(45(2,3)4)50-44(58)52-46(5,6)7)62-39-26-36(31-18-14-11-15-19-31)49-37-24-33(61-8)20-21-35(37)39/h9-21,24,26,32,34,38,40H,1,22-23,25,27-29H2,2-8H3,(H,51,55)(H,53,57)(H2,50,52,58)/t32-,34+,38-,40+,48-/m0/s1
InChIKey
FWAVZWRTEGSZKO-QBQHPYKLSA-N
Compound name
(2S,4R)-N-[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.4037 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.41098 248.1
[M+Na]+ 901.39292 261.6
[M-H]- 877.39642 252.1
[M+NH4]+ 896.43752 253.8
[M+K]+ 917.36686 246.5
[M+H-H2O]+ 861.40096 226.1
[M+HCOO]- 923.40190 255.1
[M+CH3COO]- 937.41755 303.2
[M+Na-2H]- 899.37837 270.6
[M]+ 878.40315 279.8
[M]- 878.40425 279.8
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.