CID 6321189

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

Structural Information

Molecular Formula
C40H51N5O9S
SMILES
CCS(=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/C40H51N5O9S/c1-10-25-22-40(25,36(48)44-55(50,51)11-2)43-34(46)31-20-27(23-45(31)35(47)33(38(3,4)5)42-37(49)54-39(6,7)8)53-32-21-29(24-15-13-12-14-16-24)41-30-19-26(52-9)17-18-28(30)32/h10,12-19,21,25,27,31,33H,1,11,20,22-23H2,2-9H3,(H,42,49)(H,43,46)(H,44,48)/t25-,27-,31+,33-,40-/m1/s1
InChIKey
SYTFYHREEUANKL-BPANHFEHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(ethylsulfonylcarbamoyl)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

1
References

0
Patents

777.34076 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.34804 237.8
[M+Na]+ 800.32998 249.0
[M-H]- 776.33348 240.3
[M+NH4]+ 795.37458 242.6
[M+K]+ 816.30392 234.0
[M+H-H2O]+ 760.33802 258.8
[M+HCOO]- 822.33896 244.2
[M+CH3COO]- 836.35461 294.0
[M+Na-2H]- 798.31543 259.0
[M]+ 777.34021 267.7
[M]- 777.34131 267.7
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.