CID 5277158

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclohexylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C44H57N5O9S
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)C3CCCCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H57N5O9S/c1-9-28-25-44(28,40(52)48-59(54,55)31-18-14-11-15-19-31)47-38(50)35-23-30(26-49(35)39(51)37(42(2,3)4)46-41(53)58-43(5,6)7)57-36-24-33(27-16-12-10-13-17-27)45-34-22-29(56-8)20-21-32(34)36/h9-10,12-13,16-17,20-22,24,28,30-31,35,37H,1,11,14-15,18-19,23,25-26H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30-,35+,37-,44-/m1/s1
InChIKey
YVCBUDPZZXTESD-ULHOXPSRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclohexylsulfonylcarbamoyl)-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

1
References

0
Patents

831.3877 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.39498 250.1
[M+Na]+ 854.37692 260.8
[M-H]- 830.38042 252.3
[M+NH4]+ 849.42152 254.6
[M+K]+ 870.35086 246.5
[M+H-H2O]+ 814.38496 227.6
[M+HCOO]- 876.38590 255.9
[M+CH3COO]- 890.40155 302.0
[M+Na-2H]- 852.36237 271.4
[M]+ 831.38715 279.7
[M]- 831.38825 279.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.