CID 5277258

[(3r)-tetrahydrofuran-3-yl] n-[(1s)-1-[(2s,4r)-2-[[(1s,2r)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C48H55N5O10S
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)O[C@@H]8CCOC8
InChI
InChI=1S/C48H55N5O10S/c1-6-32-27-48(32,44(56)52-64(58,59)47(20-21-47)26-30-13-9-7-10-14-30)51-42(54)39-24-35(28-53(39)43(55)41(46(2,3)4)50-45(57)63-34-19-22-61-29-34)62-40-25-37(31-15-11-8-12-16-31)49-38-23-33(60-5)17-18-36(38)40/h6-18,23,25,32,34-35,39,41H,1,19-22,24,26-29H2,2-5H3,(H,50,57)(H,51,54)(H,52,56)/t32-,34+,35+,39-,41+,48-/m0/s1
InChIKey
JPTYGYUHGBOEMK-CPUDJJEXSA-N
Compound name
[(3R)-oxolan-3-yl] N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.36694 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.37422 251.5
[M+Na]+ 916.35616 263.6
[M-H]- 892.35966 255.8
[M+NH4]+ 911.40076 256.9
[M+K]+ 932.33010 253.1
[M+H-H2O]+ 876.36420 230.4
[M+HCOO]- 938.36514 258.1
[M+CH3COO]- 952.38079 261.0
[M+Na-2H]- 914.34161 270.0
[M]+ 893.36639 280.0
[M]- 893.36749 280.0
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.