CID 5277218

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

Structural Information

Molecular Formula
C48H55N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)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/C48H55N5O10S/c1-9-31-27-48(31,43(57)52-64(59,60)47(22-23-47)40(54)30-18-14-11-15-19-30)51-41(55)37-25-33(28-53(37)42(56)39(45(2,3)4)50-44(58)63-46(5,6)7)62-38-26-35(29-16-12-10-13-17-29)49-36-24-32(61-8)20-21-34(36)38/h9-21,24,26,31,33,37,39H,1,22-23,25,27-28H2,2-8H3,(H,50,58)(H,51,55)(H,52,57)/t31?,33-,37+,39-,48?/m1/s1
InChIKey
OUSOWOMMFSMHDH-QRHAJOJSSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(1-benzoylcyclopropyl)sulfonylcarbamoyl]-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

893.36694 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.37422 245.0
[M+Na]+ 916.35616 258.1
[M-H]- 892.35966 249.9
[M+NH4]+ 911.40076 250.7
[M+K]+ 932.33010 241.8
[M+H-H2O]+ 876.36420 223.0
[M+HCOO]- 938.36514 252.1
[M+CH3COO]- 952.38079 302.4
[M+Na-2H]- 914.34161 266.6
[M]+ 893.36639 275.9
[M]- 893.36749 275.9
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.