CID 6321191

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

2
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 239.3
[M+Na]+ 814.34562 250.5
[M-H]- 790.34912 242.6
[M+NH4]+ 809.39022 244.3
[M+K]+ 830.31956 235.0
[M+H-H2O]+ 774.35366 218.0
[M+HCOO]- 836.35460 245.9
[M+CH3COO]- 850.37025 297.1
[M+Na-2H]- 812.33107 261.6
[M]+ 791.35585 271.4
[M]- 791.35695 271.4
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.