CID 5277157

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

Structural Information

Molecular Formula
C42H53N5O9S
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)C3CCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H53N5O9S/c1-9-26-23-42(26,38(50)46-57(52,53)29-16-13-17-29)45-36(48)33-21-28(24-47(33)37(49)35(40(2,3)4)44-39(51)56-41(5,6)7)55-34-22-31(25-14-11-10-12-15-25)43-32-20-27(54-8)18-19-30(32)34/h9-12,14-15,18-20,22,26,28-29,33,35H,1,13,16-17,21,23-24H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28-,33+,35-,42-/m1/s1
InChIKey
ZGDPOFMETMDYDN-RNZHPLNXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-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

2
References

0
Patents

803.3564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 250.2
[M+Na]+ 826.34562 260.8
[M-H]- 802.34912 252.3
[M+NH4]+ 821.39022 254.5
[M+K]+ 842.31956 246.2
[M+H-H2O]+ 786.35366 262.0
[M+HCOO]- 848.35460 255.8
[M+CH3COO]- 862.37025 297.3
[M+Na-2H]- 824.33107 269.8
[M]+ 803.35585 278.3
[M]- 803.35695 278.3
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.