CID 5277219

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

Structural Information

Molecular Formula
C49H57N5O10S
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)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C49H57N5O10S/c1-9-32-28-49(32,44(58)53-65(60,61)48(22-23-48)40(55)24-30-16-12-10-13-17-30)52-42(56)38-26-34(29-54(38)43(57)41(46(2,3)4)51-45(59)64-47(5,6)7)63-39-27-36(31-18-14-11-15-19-31)50-37-25-33(62-8)20-21-35(37)39/h9-21,25,27,32,34,38,41H,1,22-24,26,28-29H2,2-8H3,(H,51,59)(H,52,56)(H,53,58)/t32?,34-,38+,41-,49?/m1/s1
InChIKey
ANSAQJFMXJYGKV-ILENLZCXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[1-(2-phenylacetyl)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

907.3826 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.38988 247.3
[M+Na]+ 930.37182 260.4
[M-H]- 906.37532 252.1
[M+NH4]+ 925.41642 252.9
[M+K]+ 946.34576 243.9
[M+H-H2O]+ 890.37986 225.2
[M+HCOO]- 952.38080 254.3
[M+CH3COO]- 966.39645 304.4
[M+Na-2H]- 928.35727 268.9
[M]+ 907.38205 278.1
[M]- 907.38315 278.1
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.