CID 5280073

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-[(4-cyanophenyl)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
C45H50N6O9S
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=C(C=C3)C#N)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H50N6O9S/c1-9-29-24-45(29,41(54)50-61(56,57)32-18-15-27(25-46)16-19-32)49-39(52)36-22-31(26-51(36)40(53)38(43(2,3)4)48-42(55)60-44(5,6)7)59-37-23-34(28-13-11-10-12-14-28)47-35-21-30(58-8)17-20-33(35)37/h9-21,23,29,31,36,38H,1,22,24,26H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t29-,31-,36+,38-,45-/m1/s1
InChIKey
VFMRCWQCRWKQDO-LGHYYYCLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-cyanophenyl)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

850.336 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.34328 267.8
[M+Na]+ 873.32522 277.7
[M-H]- 849.32872 265.7
[M+NH4]+ 868.36982 270.9
[M+K]+ 889.29916 263.0
[M+H-H2O]+ 833.33326 246.1
[M+HCOO]- 895.33420 271.9
[M+CH3COO]- 909.34985 303.6
[M+Na-2H]- 871.31067 286.1
[M]+ 850.33545 297.6
[M]- 850.33655 297.6
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.