CID 5277186

L-prolinamide, 3-cyclohexyl-n-[(1,1-dimethylethoxy)carbonyl]-l-alanyl-n-[2-ethyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C42H55N5O9S
SMILES
CC[C@H]1C[C@]1(C(=O)NS(=O)(=O)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC3CCCCC3)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C42H55N5O9S/c1-7-28-24-42(28,39(50)46-57(6,52)53)45-37(48)35-22-30(25-47(35)38(49)34(20-26-14-10-8-11-15-26)44-40(51)56-41(2,3)4)55-36-23-32(27-16-12-9-13-17-27)43-33-21-29(54-5)18-19-31(33)36/h9,12-13,16-19,21,23,26,28,30,34-35H,7-8,10-11,14-15,20,22,24-25H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30+,34-,35-,42-/m0/s1
InChIKey
OUBOEFLKTKVINU-GPVXPJEPSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[(1S,2S)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.3721 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.37938 248.7
[M+Na]+ 828.36132 258.8
[M-H]- 804.36482 250.2
[M+NH4]+ 823.40592 252.9
[M+K]+ 844.33526 245.7
[M+H-H2O]+ 788.36936 256.0
[M+HCOO]- 850.37030 254.3
[M+CH3COO]- 864.38595 297.9
[M+Na-2H]- 826.34677 269.7
[M]+ 805.37155 277.9
[M]- 805.37265 277.9
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.