CID 5277224

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[[[1-[[(3,5-dimethyl-4-isoxazolyl)amino]carbonyl]cyclopropyl]sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C47H57N7O11S
SMILES
CC1=C(C(=NO1)C)NC(=O)C2(CC2)S(=O)(=O)NC(=O)C3(CC3C=C)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C47H57N7O11S/c1-11-29-24-47(29,42(58)53-66(60,61)46(19-20-46)41(57)49-37-26(2)52-65-27(37)3)51-39(55)35-22-31(25-54(35)40(56)38(44(4,5)6)50-43(59)64-45(7,8)9)63-36-23-33(28-15-13-12-14-16-28)48-34-21-30(62-10)17-18-32(34)36/h11-18,21,23,29,31,35,38H,1,19-20,22,24-25H2,2-10H3,(H,49,57)(H,50,59)(H,51,55)(H,53,58)/t29?,31-,35+,38-,47?/m1/s1
InChIKey
BRETWZZKCDKIBR-KCLCGQIXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]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

927.38367 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.39095 250.6
[M+Na]+ 950.37289 262.9
[M-H]- 926.37639 255.1
[M+NH4]+ 945.41749 256.2
[M+K]+ 966.34683 250.1
[M+H-H2O]+ 910.38093 230.4
[M+HCOO]- 972.38187 257.3
[M+CH3COO]- 986.39752 260.2
[M+Na-2H]- 948.35834 270.0
[M]+ 927.38312 281.1
[M]- 927.38422 281.1
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.