CID 5277220

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

Structural Information

Molecular Formula
C48H56N6O10S
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)NC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H56N6O10S/c1-9-30-27-48(30,43(58)53-65(60,61)47(22-23-47)42(57)49-31-18-14-11-15-19-31)52-40(55)37-25-33(28-54(37)41(56)39(45(2,3)4)51-44(59)64-46(5,6)7)63-38-26-35(29-16-12-10-13-17-29)50-36-24-32(62-8)20-21-34(36)38/h9-21,24,26,30,33,37,39H,1,22-23,25,27-28H2,2-8H3,(H,49,57)(H,51,59)(H,52,55)(H,53,58)/t30?,33-,37+,39-,48?/m1/s1
InChIKey
HBVAPOXFAMIKEB-RHAUVTQCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[1-(phenylcarbamoyl)cyclopropyl]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

908.37787 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.38515 249.3
[M+Na]+ 931.36709 261.9
[M-H]- 907.37059 253.9
[M+NH4]+ 926.41169 254.9
[M+K]+ 947.34103 246.8
[M+H-H2O]+ 891.37513 227.1
[M+HCOO]- 953.37607 256.2
[M+CH3COO]- 967.39172 259.1
[M+Na-2H]- 929.35254 272.2
[M]+ 908.37732 280.8
[M]- 908.37842 280.8
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

No patent data available for this compound.