CID 6320746

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

Structural Information

Molecular Formula
C44H51N5O9S
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)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H51N5O9S/c1-9-28-25-44(28,40(52)48-59(54,55)31-18-14-11-15-19-31)47-38(50)35-23-30(26-49(35)39(51)37(42(2,3)4)46-41(53)58-43(5,6)7)57-36-24-33(27-16-12-10-13-17-27)45-34-22-29(56-8)20-21-32(34)36/h9-22,24,28,30,35,37H,1,23,25-26H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30-,35+,37-,44-/m1/s1
InChIKey
LHEAWYYXZQPTAM-ULHOXPSRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-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

3
References

0
Patents

825.34076 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.34804 246.3
[M+Na]+ 848.32998 258.7
[M-H]- 824.33348 249.9
[M+NH4]+ 843.37458 251.7
[M+K]+ 864.30392 243.0
[M+H-H2O]+ 808.33802 223.9
[M+HCOO]- 870.33896 253.1
[M+CH3COO]- 884.35461 300.4
[M+Na-2H]- 846.31543 267.4
[M]+ 825.34021 280.2
[M]- 825.34131 280.2
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.