CID 5277243

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

Structural Information

Molecular Formula
C49H59N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=C(C=C4)OC)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C49H59N5O10S/c1-10-32-28-49(32,44(57)53-65(59,60)48(22-23-48)27-30-16-18-33(61-8)19-17-30)52-42(55)39-25-35(29-54(39)43(56)41(46(2,3)4)51-45(58)64-47(5,6)7)63-40-26-37(31-14-12-11-13-15-31)50-38-24-34(62-9)20-21-36(38)40/h10-21,24,26,32,35,39,41H,1,22-23,25,27-29H2,2-9H3,(H,51,58)(H,52,55)(H,53,57)/t32-,35+,39-,41+,49-/m0/s1
InChIKey
GEMSQFJDESDCIH-JRYCCXHOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-[(4-methoxyphenyl)methyl]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

909.39825 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.40553 249.6
[M+Na]+ 932.38747 263.1
[M-H]- 908.39097 253.9
[M+NH4]+ 927.43207 255.2
[M+K]+ 948.36141 246.5
[M+H-H2O]+ 892.39551 228.0
[M+HCOO]- 954.39645 256.5
[M+CH3COO]- 968.41210 305.4
[M+Na-2H]- 930.37292 270.9
[M]+ 909.39770 279.1
[M]- 909.39880 279.1
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.