CID 5277286

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

Structural Information

Molecular Formula
C47H55N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OCCOC
InChI
InChI=1S/C47H55N5O10S/c1-7-32-28-47(32,43(55)51-63(57,58)46(20-21-46)27-30-14-10-8-11-15-30)50-41(53)38-25-34(29-52(38)42(54)40(45(2,3)4)49-44(56)61-23-22-59-5)62-39-26-36(31-16-12-9-13-17-31)48-37-24-33(60-6)18-19-35(37)39/h7-19,24,26,32,34,38,40H,1,20-23,25,27-29H2,2-6H3,(H,49,56)(H,50,53)(H,51,55)/t32?,34-,38+,40-,47+/m1/s1
InChIKey
TZFLGTALURPODB-CCHJVDLRSA-N
Compound name
2-methoxyethyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-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

0
References

0
Patents

881.36694 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.37422 246.9
[M+Na]+ 904.35616 259.6
[M-H]- 880.35966 250.4
[M+NH4]+ 899.40076 252.1
[M+K]+ 920.33010 244.3
[M+H-H2O]+ 864.36420 225.2
[M+HCOO]- 926.36514 253.5
[M+CH3COO]- 940.38079 300.5
[M+Na-2H]- 902.34161 267.5
[M]+ 881.36639 275.7
[M]- 881.36749 275.7
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.