CID 5280082

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

Structural Information

Molecular Formula
C45H53N5O10S
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=C(C=C3)OC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H53N5O10S/c1-10-28-25-45(28,41(53)49-61(55,56)32-19-16-29(57-8)17-20-32)48-39(51)36-23-31(26-50(36)40(52)38(43(2,3)4)47-42(54)60-44(5,6)7)59-37-24-34(27-14-12-11-13-15-27)46-35-22-30(58-9)18-21-33(35)37/h10-22,24,28,31,36,38H,1,23,25-26H2,2-9H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31-,36+,38-,45-/m1/s1
InChIKey
PHJKCSFUEDMLQK-YDIXFJGCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methoxyphenyl)sulfonylcarbamoyl]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

855.3513 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.35858 251.0
[M+Na]+ 878.34052 263.3
[M-H]- 854.34402 254.8
[M+NH4]+ 873.38512 256.4
[M+K]+ 894.31446 247.1
[M+H-H2O]+ 838.34856 229.0
[M+HCOO]- 900.34950 257.8
[M+CH3COO]- 914.36515 306.1
[M+Na-2H]- 876.32597 272.5
[M]+ 855.35075 284.4
[M]- 855.35185 284.4
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.