CID 5277290

[4-(trifluoromethyl)phenyl] 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
C51H52F3N5O9S
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)C(F)(F)F
InChI
InChI=1S/C51H52F3N5O9S/c1-6-33-29-50(33,46(62)58-69(64,65)49(23-24-49)28-31-13-9-7-10-14-31)57-44(60)41-26-37(67-42-27-39(32-15-11-8-12-16-32)55-40-25-36(66-5)21-22-38(40)42)30-59(41)45(61)43(48(2,3)4)56-47(63)68-35-19-17-34(18-20-35)51(52,53)54/h6-22,25,27,33,37,41,43H,1,23-24,26,28-30H2,2-5H3,(H,56,63)(H,57,60)(H,58,62)/t33?,37-,41+,43-,50+/m1/s1
InChIKey
ZETIXTXTAZBYOZ-BSEXKSDASA-N
Compound name
[4-(trifluoromethyl)phenyl] 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

967.3438 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.35108 259.6
[M+Na]+ 990.33302 274.1
[M-H]- 966.33652 264.7
[M+NH4]+ 985.37762 265.7
[M+K]+ 1006.3070 257.0
[M+H-H2O]+ 950.34106 237.0
[M+HCOO]- 1012.3420 266.8
[M+CH3COO]- 1026.3577 309.4
[M+Na-2H]- 988.31847 280.5
[M]+ 967.34325 292.4
[M]- 967.34435 292.4
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.