CID 5277176

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

Structural Information

Molecular Formula
C43H48FN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2=C)C(=O)NS(=O)(=O)C3=CC=CC=C3F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H48FN5O9S/c1-25-23-43(25,39(52)48-59(54,55)35-17-13-12-16-30(35)44)47-37(50)33-21-28(24-49(33)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-34-22-31(26-14-10-9-11-15-26)45-32-20-27(56-8)18-19-29(32)34/h9-20,22,28,33,36H,1,21,23-24H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t28-,33+,36-,43-/m1/s1
InChIKey
ZSGUMBNMNJBHHJ-SGRUZVIUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(2-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]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

2
Patents

829.3157 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.32298 247.7
[M+Na]+ 852.30492 260.3
[M-H]- 828.30842 251.5
[M+NH4]+ 847.34952 253.3
[M+K]+ 868.27886 244.2
[M+H-H2O]+ 812.31296 225.7
[M+HCOO]- 874.31390 254.7
[M+CH3COO]- 888.32955 301.5
[M+Na-2H]- 850.29037 269.2
[M]+ 829.31515 281.8
[M]- 829.31625 281.8
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

patents stripe