CID 5277173

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

Structural Information

Molecular Formula
C44H48F3N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2=C)C(=O)NS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H48F3N5O9S/c1-25-23-43(25,39(55)51-62(57,58)30-16-12-15-27(19-30)44(45,46)47)50-37(53)34-21-29(24-52(34)38(54)36(41(2,3)4)49-40(56)61-42(5,6)7)60-35-22-32(26-13-10-9-11-14-26)48-33-20-28(59-8)17-18-31(33)35/h9-20,22,29,34,36H,1,21,23-24H2,2-8H3,(H,49,56)(H,50,53)(H,51,55)/t29-,34+,36-,43-/m1/s1
InChIKey
VTZSYNHFYWSAKR-SNLILYHISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(1R)-2-methylidene-1-[[3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

879.3125 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.31978 254.8
[M+Na]+ 902.30172 267.9
[M-H]- 878.30522 259.2
[M+NH4]+ 897.34632 260.5
[M+K]+ 918.27566 250.7
[M+H-H2O]+ 862.30976 232.6
[M+HCOO]- 924.31070 261.8
[M+CH3COO]- 938.32635 307.3
[M+Na-2H]- 900.28717 276.3
[M]+ 879.31195 288.8
[M]- 879.31305 288.8
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

patents stripe