CID 5280076

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

Structural Information

Molecular Formula
C45H50F3N5O9S
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=CC=C3C(F)(F)F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H50F3N5O9S/c1-9-27-24-44(27,40(56)52-63(58,59)36-18-14-13-17-31(36)45(46,47)48)51-38(54)34-22-29(25-53(34)39(55)37(42(2,3)4)50-41(57)62-43(5,6)7)61-35-23-32(26-15-11-10-12-16-26)49-33-21-28(60-8)19-20-30(33)35/h9-21,23,27,29,34,37H,1,22,24-25H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t27-,29-,34+,37-,44-/m1/s1
InChIKey
JONQEKXYDFYJPE-RUMXGNHQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(trifluoromethyl)phenyl]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

893.3281 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.33538 257.4
[M+Na]+ 916.31732 270.5
[M-H]- 892.32082 261.8
[M+NH4]+ 911.36192 263.1
[M+K]+ 932.29126 253.1
[M+H-H2O]+ 876.32536 235.1
[M+HCOO]- 938.32630 264.3
[M+CH3COO]- 952.34195 309.7
[M+Na-2H]- 914.30277 278.9
[M]+ 893.32755 291.4
[M]- 893.32865 291.4
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.