CID 5280059

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

Structural Information

Molecular Formula
C43H57N5O9S
SMILES
CC(C)(C)CS(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C43H57N5O9S/c1-12-27-23-43(27,38(51)47-58(53,54)25-40(2,3)4)46-36(49)33-21-29(24-48(33)37(50)35(41(5,6)7)45-39(52)57-42(8,9)10)56-34-22-31(26-16-14-13-15-17-26)44-32-20-28(55-11)18-19-30(32)34/h12-20,22,27,29,33,35H,1,21,23-25H2,2-11H3,(H,45,52)(H,46,49)(H,47,51)/t27-,29-,33+,35-,43-/m1/s1
InChIKey
HKNFOMHCYGYKAR-DOHFGSPVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(2,2-dimethylpropylsulfonylcarbamoyl)-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

819.3877 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.39498 242.7
[M+Na]+ 842.37692 254.5
[M-H]- 818.38042 245.9
[M+NH4]+ 837.42152 247.7
[M+K]+ 858.35086 238.2
[M+H-H2O]+ 802.38496 221.3
[M+HCOO]- 864.38590 249.2
[M+CH3COO]- 878.40155 300.8
[M+Na-2H]- 840.36237 264.3
[M]+ 819.38715 272.9
[M]- 819.38825 272.9
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.