CID 5277288

2-fluoroethyl n-[(1s)-1-[(2s,4r)-2-[[(1s)-1-[(1-benzylcyclopropyl)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
C46H52FN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OCCF
InChI
InChI=1S/C46H52FN5O9S/c1-6-31-27-46(31,42(55)51-62(57,58)45(19-20-45)26-29-13-9-7-10-14-29)50-40(53)37-24-33(28-52(37)41(54)39(44(2,3)4)49-43(56)60-22-21-47)61-38-25-35(30-15-11-8-12-16-30)48-36-23-32(59-5)17-18-34(36)38/h6-18,23,25,31,33,37,39H,1,19-22,24,26-28H2,2-5H3,(H,49,56)(H,50,53)(H,51,55)/t31?,33-,37+,39-,46+/m1/s1
InChIKey
DUGGIIRJDVUVDS-KGJKOVEISA-N
Compound name
2-fluoroethyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[(1-benzylcyclopropyl)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

869.347 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.35428 246.2
[M+Na]+ 892.33622 259.2
[M-H]- 868.33972 249.8
[M+NH4]+ 887.38082 251.5
[M+K]+ 908.31016 243.9
[M+H-H2O]+ 852.34426 224.4
[M+HCOO]- 914.34520 253.0
[M+CH3COO]- 928.36085 298.6
[M+Na-2H]- 890.32167 266.8
[M]+ 869.34645 275.7
[M]- 869.34755 275.7
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.