CID 5277159

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

Structural Information

Molecular Formula
C43H55N5O9S
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)CC3CCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H55N5O9S/c1-9-28-23-43(28,39(51)47-58(53,54)25-26-14-13-15-26)46-37(49)34-21-30(24-48(34)38(50)36(41(2,3)4)45-40(52)57-42(5,6)7)56-35-22-32(27-16-11-10-12-17-27)44-33-20-29(55-8)18-19-31(33)35/h9-12,16-20,22,26,28,30,34,36H,1,13-15,21,23-25H2,2-8H3,(H,45,52)(H,46,49)(H,47,51)/t28-,30-,34+,36-,43-/m1/s1
InChIKey
JTCRCAFLYZCHSP-RKFPCMQHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylmethylsulfonylcarbamoyl)-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

817.3721 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.37938 252.8
[M+Na]+ 840.36132 263.3
[M-H]- 816.36482 254.9
[M+NH4]+ 835.40592 257.0
[M+K]+ 856.33526 248.7
[M+H-H2O]+ 800.36936 230.6
[M+HCOO]- 862.37030 258.3
[M+CH3COO]- 876.38595 299.7
[M+Na-2H]- 838.34677 272.4
[M]+ 817.37155 280.9
[M]- 817.37265 280.9
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.