CID 5280054

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

Structural Information

Molecular Formula
C41H53N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C41H53N5O9S/c1-9-25-22-41(25,37(49)45-56(51,52)28-16-17-28)44-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)43-38(50)55-40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h10-15,18-19,21,25,27-28,32,34H,9,16-17,20,22-23H2,1-8H3,(H,43,50)(H,44,47)(H,45,49)/t25-,27-,32+,34-,41-/m1/s1
InChIKey
ZKJVAJAVIBMKQA-LMPQEXDPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]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

791.3564 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.36368 235.5
[M+Na]+ 814.34562 247.8
[M-H]- 790.34912 238.3
[M+NH4]+ 809.39022 240.5
[M+K]+ 830.31956 233.7
[M+H-H2O]+ 774.35366 248.0
[M+HCOO]- 836.35460 242.1
[M+CH3COO]- 850.37025 290.1
[M+Na-2H]- 812.33107 255.9
[M]+ 791.35585 261.9
[M]- 791.35695 261.9
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.