CID 5280084

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

Structural Information

Molecular Formula
C50H55N5O9S
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)C4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C50H55N5O9S/c1-9-34-29-50(34,46(58)54-65(60,61)37-23-20-32(21-24-37)31-16-12-10-13-17-31)53-44(56)41-27-36(30-55(41)45(57)43(48(2,3)4)52-47(59)64-49(5,6)7)63-42-28-39(33-18-14-11-15-19-33)51-40-26-35(62-8)22-25-38(40)42/h9-26,28,34,36,41,43H,1,27,29-30H2,2-8H3,(H,52,59)(H,53,56)(H,54,58)/t34-,36-,41+,43-,50-/m1/s1
InChIKey
FTUHJXXRVHSZJO-QSBSESRCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-phenylphenyl)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

901.3721 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.37938 258.7
[M+Na]+ 924.36132 272.5
[M-H]- 900.36482 263.7
[M+NH4]+ 919.40592 265.0
[M+K]+ 940.33526 255.6
[M+H-H2O]+ 884.36936 235.6
[M+HCOO]- 946.37030 266.1
[M+CH3COO]- 960.38595 312.2
[M+Na-2H]- 922.34677 280.6
[M]+ 901.37155 296.9
[M]- 901.37265 296.9
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.