CID 5280077

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-[(4-fluorophenyl)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
C44H50FN5O9S
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=CC=C(C=C3)F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50FN5O9S/c1-9-27-24-44(27,40(53)49-60(55,56)31-18-15-28(45)16-19-31)48-38(51)35-22-30(25-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-23-33(26-13-11-10-12-14-26)46-34-21-29(57-8)17-20-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,47,54)(H,48,51)(H,49,53)/t27-,30-,35+,37-,44-/m1/s1
InChIKey
FUTJCWJLVVLAKC-KZGMIUIPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-fluorophenyl)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

843.3313 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.33858 250.3
[M+Na]+ 866.32052 263.0
[M-H]- 842.32402 254.2
[M+NH4]+ 861.36512 255.9
[M+K]+ 882.29446 246.7
[M+H-H2O]+ 826.32856 228.2
[M+HCOO]- 888.32950 257.2
[M+CH3COO]- 902.34515 303.9
[M+Na-2H]- 864.30597 271.9
[M]+ 843.33075 284.5
[M]- 843.33185 284.5
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.