CID 5277279

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

Structural Information

Molecular Formula
C47H56N6O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=N7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C47H56N6O9S/c1-9-30-27-47(30,42(56)52-63(58,59)46(20-21-46)26-29-15-11-10-12-16-29)51-40(54)37-24-32(28-53(37)41(55)39(44(2,3)4)50-43(57)62-45(5,6)7)61-38-25-36(34-17-13-14-22-48-34)49-35-23-31(60-8)18-19-33(35)38/h9-19,22-23,25,30,32,37,39H,1,20-21,24,26-28H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t30?,32-,37+,39-,47+/m1/s1
InChIKey
YCHQAKNTYVWRFD-AOVBOWFGSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-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

880.38293 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.39021 243.0
[M+Na]+ 903.37215 256.2
[M-H]- 879.37565 245.8
[M+NH4]+ 898.41675 248.1
[M+K]+ 919.34609 239.3
[M+H-H2O]+ 863.38019 220.9
[M+HCOO]- 925.38113 249.6
[M+CH3COO]- 939.39678 300.2
[M+Na-2H]- 901.35760 261.8
[M]+ 880.38238 272.0
[M]- 880.38348 272.0
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.