CID 5277221

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

Structural Information

Molecular Formula
C43H55N5O10S
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)COC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H55N5O10S/c1-10-27-23-43(27,38(51)47-59(53,54)42(18-19-42)25-55-8)46-36(49)33-21-29(24-48(33)37(50)35(40(2,3)4)45-39(52)58-41(5,6)7)57-34-22-31(26-14-12-11-13-15-26)44-32-20-28(56-9)16-17-30(32)34/h10-17,20,22,27,29,33,35H,1,18-19,21,23-25H2,2-9H3,(H,45,52)(H,46,49)(H,47,51)/t27?,29-,33+,35-,43?/m1/s1
InChIKey
KVDXHEAIYLHXMJ-NKPNIXHPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[1-(methoxymethyl)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

833.36694 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.37422 236.7
[M+Na]+ 856.35616 249.0
[M-H]- 832.35966 239.9
[M+NH4]+ 851.40076 241.6
[M+K]+ 872.33010 233.5
[M+H-H2O]+ 816.36420 215.9
[M+HCOO]- 878.36514 243.3
[M+CH3COO]- 892.38079 294.9
[M+Na-2H]- 854.34161 257.6
[M]+ 833.36639 262.4
[M]- 833.36749 262.4
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.