CID 5277274

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

Structural Information

Molecular Formula
C46H53N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3(CC3)C(=O)C4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H53N5O10S/c1-43(2,3)37(48-42(56)61-44(4,5)6)40(54)51-27-31(60-36-26-33(28-14-10-8-11-15-28)47-34-24-30(59-7)18-19-32(34)36)25-35(51)39(53)49-45(20-21-45)41(55)50-62(57,58)46(22-23-46)38(52)29-16-12-9-13-17-29/h8-19,24,26,31,35,37H,20-23,25,27H2,1-7H3,(H,48,56)(H,49,53)(H,50,55)/t31-,35+,37-/m1/s1
InChIKey
WEUVPBSTEWOYJE-SWSCRKPBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(1-benzoylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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

2
Patents

867.3513 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.35858 241.5
[M+Na]+ 890.34052 254.4
[M-H]- 866.34402 246.0
[M+NH4]+ 885.38512 247.0
[M+K]+ 906.31446 238.6
[M+H-H2O]+ 850.34856 219.3
[M+HCOO]- 912.34950 248.5
[M+CH3COO]- 926.36515 297.5
[M+Na-2H]- 888.32597 262.5
[M]+ 867.35075 271.9
[M]- 867.35185 271.9
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

patents stripe