CID 5277291

[(1s,2r)-2-isopropyl-5-methyl-cyclohexyl] 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
C54H67N5O9S
SMILES
CC1CC[C@@H]([C@H](C1)OC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]3(CC3C=C)C(=O)NS(=O)(=O)C4(CC4)CC5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)C(C)(C)C)C(C)C
InChI
InChI=1S/C54H67N5O9S/c1-9-37-31-54(37,50(62)58-69(64,65)53(24-25-53)30-35-16-12-10-13-17-35)57-48(60)44-28-39(67-46-29-42(36-18-14-11-15-19-36)55-43-27-38(66-8)21-23-41(43)46)32-59(44)49(61)47(52(5,6)7)56-51(63)68-45-26-34(4)20-22-40(45)33(2)3/h9-19,21,23,27,29,33-34,37,39-40,44-45,47H,1,20,22,24-26,28,30-32H2,2-8H3,(H,56,63)(H,57,60)(H,58,62)/t34?,37?,39-,40-,44+,45+,47-,54+/m1/s1
InChIKey
CSHGUVUCQNZWHN-HXLFRDQASA-N
Compound name
[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 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

961.46594 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.47322 262.4
[M+Na]+ 984.45516 275.4
[M-H]- 960.45866 266.9
[M+NH4]+ 979.49976 268.0
[M+K]+ 1000.4291 259.6
[M+H-H2O]+ 944.46320 239.9
[M+HCOO]- 1006.4641 269.0
[M+CH3COO]- 1020.4798 271.7
[M+Na-2H]- 982.44061 285.1
[M]+ 961.46539 294.1
[M]- 961.46649 294.1
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.