CID 5277217

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

Structural Information

Molecular Formula
C47H59N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)C4=CCCCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C47H59N5O9S/c1-9-30-27-47(30,42(55)51-62(57,58)46(22-23-46)31-18-14-11-15-19-31)50-40(53)37-25-33(28-52(37)41(54)39(44(2,3)4)49-43(56)61-45(5,6)7)60-38-26-35(29-16-12-10-13-17-29)48-36-24-32(59-8)20-21-34(36)38/h9-10,12-13,16-18,20-21,24,26,30,33,37,39H,1,11,14-15,19,22-23,25,27-28H2,2-8H3,(H,49,56)(H,50,53)(H,51,55)/t30?,33-,37+,39-,47?/m1/s1
InChIKey
PVQQMQKYCBNDDY-GHPSTYDPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-(cyclohexen-1-yl)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

869.4033 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.41058 245.6
[M+Na]+ 892.39252 258.2
[M-H]- 868.39602 249.0
[M+NH4]+ 887.43712 250.6
[M+K]+ 908.36646 242.9
[M+H-H2O]+ 852.40056 223.6
[M+HCOO]- 914.40150 252.1
[M+CH3COO]- 928.41715 299.5
[M+Na-2H]- 890.37797 266.5
[M]+ 869.40275 273.0
[M]- 869.40385 273.0
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.