CID 5280070

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

Structural Information

Molecular Formula
C48H53N5O9S
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=CC4=CC=CC=C43)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H53N5O9S/c1-9-31-27-48(31,44(56)52-63(58,59)40-21-15-19-29-16-13-14-20-34(29)40)51-42(54)38-25-33(28-53(38)43(55)41(46(2,3)4)50-45(57)62-47(5,6)7)61-39-26-36(30-17-11-10-12-18-30)49-37-24-32(60-8)22-23-35(37)39/h9-24,26,31,33,38,41H,1,25,27-28H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t31-,33-,38+,41-,48-/m1/s1
InChIKey
JHWIKZLQPYRXMR-QOHHKASUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(naphthalen-1-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

0
References

0
Patents

875.3564 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.36368 254.9
[M+Na]+ 898.34562 268.4
[M-H]- 874.34912 259.4
[M+NH4]+ 893.39022 261.1
[M+K]+ 914.31956 252.1
[M+H-H2O]+ 858.35366 232.8
[M+HCOO]- 920.35460 262.3
[M+CH3COO]- 934.37025 308.7
[M+Na-2H]- 896.33107 275.7
[M]+ 875.35585 292.8
[M]- 875.35695 292.8
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.