CID 5280061

Tetrahydrofuran-3-yl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C41H49N5O10S
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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC7CCOC7
InChI
InChI=1S/C41H49N5O10S/c1-6-25-21-41(25,38(49)45-57(51,52)29-13-14-29)44-36(47)33-19-28(22-46(33)37(48)35(40(2,3)4)43-39(50)56-27-16-17-54-23-27)55-34-20-31(24-10-8-7-9-11-24)42-32-18-26(53-5)12-15-30(32)34/h6-12,15,18,20,25,27-29,33,35H,1,13-14,16-17,19,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t25-,27?,28-,33+,35-,41-/m1/s1
InChIKey
FNBZHOVPSRPDNN-XLBXMGNESA-N
Compound name
oxolan-3-yl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-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

803.32 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.32728 240.2
[M+Na]+ 826.30922 250.9
[M-H]- 802.31272 243.2
[M+NH4]+ 821.35382 244.9
[M+K]+ 842.28316 242.7
[M+H-H2O]+ 786.31726 220.2
[M+HCOO]- 848.31820 246.4
[M+CH3COO]- 862.33385 289.9
[M+Na-2H]- 824.29467 258.0
[M]+ 803.31945 265.1
[M]- 803.32055 265.1
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.