CID 5280072

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-[(2,6-dichlorophenyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C44H49Cl2N5O9S
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=C(C=CC=C3Cl)Cl)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H49Cl2N5O9S/c1-9-26-23-44(26,40(54)50-61(56,57)36-30(45)16-13-17-31(36)46)49-38(52)34-21-28(24-51(34)39(53)37(42(2,3)4)48-41(55)60-43(5,6)7)59-35-22-32(25-14-11-10-12-15-25)47-33-20-27(58-8)18-19-29(33)35/h9-20,22,26,28,34,37H,1,21,23-24H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t26-,28-,34+,37-,44-/m1/s1
InChIKey
SEFIYAHOBFGBDI-BZOQQNSISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(2,6-dichlorophenyl)sulfonylcarbamoyl]-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

893.2628 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.27008 227.3
[M+Na]+ 916.25202 240.6
[M-H]- 892.25552 231.7
[M+NH4]+ 911.29662 233.4
[M+K]+ 932.22596 224.5
[M+H-H2O]+ 876.26006 207.1
[M+HCOO]- 938.26100 235.3
[M+CH3COO]- 952.27665 307.1
[M+Na-2H]- 914.23747 252.0
[M]+ 893.26225 261.4
[M]- 893.26335 261.4
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.