CID 5277273

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

Structural Information

Molecular Formula
C45H54N6O9S
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)NC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H54N6O9S/c1-42(2,3)37(47-41(55)60-43(4,5)6)39(53)51-27-31(59-36-26-33(28-14-10-8-11-15-28)46-34-24-30(58-7)18-19-32(34)36)25-35(51)38(52)49-44(20-21-44)40(54)50-61(56,57)45(22-23-45)48-29-16-12-9-13-17-29/h8-19,24,26,31,35,37,48H,20-23,25,27H2,1-7H3,(H,47,55)(H,49,52)(H,50,54)/t31-,35+,37-/m1/s1
InChIKey
RJHYYOGMLAQEEN-SWSCRKPBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(1-anilinocyclopropyl)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

0
Patents

854.3673 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.37458 243.8
[M+Na]+ 877.35652 256.7
[M-H]- 853.36002 247.4
[M+NH4]+ 872.40112 249.2
[M+K]+ 893.33046 242.3
[M+H-H2O]+ 837.36456 221.6
[M+HCOO]- 899.36550 250.6
[M+CH3COO]- 913.38115 297.9
[M+Na-2H]- 875.34197 265.5
[M]+ 854.36675 274.1
[M]- 854.36785 274.1
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.