CID 5277284

(4-fluorophenyl) 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
C50H52FN5O9S
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)OC8=CC=C(C=C8)F
InChI
InChI=1S/C50H52FN5O9S/c1-6-33-29-50(33,46(59)55-66(61,62)49(23-24-49)28-31-13-9-7-10-14-31)54-44(57)41-26-37(30-56(41)45(58)43(48(2,3)4)53-47(60)65-35-19-17-34(51)18-20-35)64-42-27-39(32-15-11-8-12-16-32)52-40-25-36(63-5)21-22-38(40)42/h6-22,25,27,33,37,41,43H,1,23-24,26,28-30H2,2-5H3,(H,53,60)(H,54,57)(H,55,59)/t33?,37-,41+,43-,50+/m1/s1
InChIKey
KLYCIWSYMXFRHK-BSEXKSDASA-N
Compound name
(4-fluorophenyl) 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

917.347 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.35428 253.1
[M+Na]+ 940.33622 267.2
[M-H]- 916.33972 257.8
[M+NH4]+ 935.38082 259.1
[M+K]+ 956.31016 251.2
[M+H-H2O]+ 900.34426 230.8
[M+HCOO]- 962.34520 260.4
[M+CH3COO]- 976.36085 304.6
[M+Na-2H]- 938.32167 274.1
[M]+ 917.34645 286.1
[M]- 917.34755 286.1
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.