CID 6321190

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

Structural Information

Molecular Formula
C41H53N5O9S
SMILES
CCCS(=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/C41H53N5O9S/c1-10-19-56(51,52)45-37(49)41(23-26(41)11-2)44-35(47)32-21-28(24-46(32)36(48)34(39(3,4)5)43-38(50)55-40(6,7)8)54-33-22-30(25-15-13-12-14-16-25)42-31-20-27(53-9)17-18-29(31)33/h11-18,20,22,26,28,32,34H,2,10,19,21,23-24H2,1,3-9H3,(H,43,50)(H,44,47)(H,45,49)/t26-,28-,32+,34-,41-/m1/s1
InChIKey
ZITSBZZVPFJJDK-HIOIZKCBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(propylsulfonylcarbamoyl)cyclopropyl]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

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.36368 240.5
[M+Na]+ 814.34562 251.8
[M-H]- 790.34912 243.0
[M+NH4]+ 809.39022 245.3
[M+K]+ 830.31956 236.5
[M+H-H2O]+ 774.35366 261.9
[M+HCOO]- 836.35460 246.8
[M+CH3COO]- 850.37025 296.5
[M+Na-2H]- 812.33107 261.7
[M]+ 791.35585 270.4
[M]- 791.35695 270.4
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.