CID 5277233

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-1-[[[[1-(cyclobutylmethyl)cyclopropyl]sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C46H59N5O9S
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)CC4CCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H59N5O9S/c1-9-30-26-46(30,41(54)50-61(56,57)45(20-21-45)25-28-14-13-15-28)49-39(52)36-23-32(27-51(36)40(53)38(43(2,3)4)48-42(55)60-44(5,6)7)59-37-24-34(29-16-11-10-12-17-29)47-35-22-31(58-8)18-19-33(35)37/h9-12,16-19,22,24,28,30,32,36,38H,1,13-15,20-21,23,25-27H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32+,36-,38+,46-/m0/s1
InChIKey
FUVMYEPMNDVGJP-DCWFRCBFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[[1-(cyclobutylmethyl)cyclopropyl]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

857.4033 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.41058 248.9
[M+Na]+ 880.39252 260.8
[M-H]- 856.39602 251.7
[M+NH4]+ 875.43712 253.4
[M+K]+ 896.36646 245.7
[M+H-H2O]+ 840.40056 227.3
[M+HCOO]- 902.40150 254.8
[M+CH3COO]- 916.41715 297.9
[M+Na-2H]- 878.37797 268.5
[M]+ 857.40275 273.8
[M]- 857.40385 273.8
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.