CID 5277163

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

Structural Information

Molecular Formula
C42H55N5O9S
SMILES
CCCCS(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H55N5O9S/c1-10-12-20-57(52,53)46-38(50)42(24-27(42)11-2)45-36(48)33-22-29(25-47(33)37(49)35(40(3,4)5)44-39(51)56-41(6,7)8)55-34-23-31(26-16-14-13-15-17-26)43-32-21-28(54-9)18-19-30(32)34/h11,13-19,21,23,27,29,33,35H,2,10,12,20,22,24-25H2,1,3-9H3,(H,44,51)(H,45,48)(H,46,50)/t27-,29-,33+,35-,42-/m1/s1
InChIKey
JQJQICGXEIGWDI-FYHJPESKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(butylsulfonylcarbamoyl)-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

805.3721 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.37938 243.2
[M+Na]+ 828.36132 254.5
[M-H]- 804.36482 245.7
[M+NH4]+ 823.40592 248.0
[M+K]+ 844.33526 239.1
[M+H-H2O]+ 788.36936 221.9
[M+HCOO]- 850.37030 249.5
[M+CH3COO]- 864.38595 298.9
[M+Na-2H]- 826.34677 264.5
[M]+ 805.37155 273.2
[M]- 805.37265 273.2
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.