CID 5277267

Cyclopentyl n-[(1s)-1-[(2s,4r)-4-[(7-chloro-4-quinolyl)oxy]-2-[[(1s,2r)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C39H50ClN5O8S
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(CC3)CC4CC4)OC5=C6C=CC(=CC6=NC=C5)Cl)NC(=O)OC7CCCC7
InChI
InChI=1S/C39H50ClN5O8S/c1-5-24-21-39(24,35(48)44-54(50,51)38(15-16-38)20-23-10-11-23)43-33(46)30-19-27(52-31-14-17-41-29-18-25(40)12-13-28(29)31)22-45(30)34(47)32(37(2,3)4)42-36(49)53-26-8-6-7-9-26/h5,12-14,17-18,23-24,26-27,30,32H,1,6-11,15-16,19-22H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t24-,27+,30-,32+,39-/m0/s1
InChIKey
FTSYNLCHTMRSGC-KDLIUACGSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.3069 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.31418 221.3
[M+Na]+ 806.29612 215.0
[M-H]- 782.29962 228.2
[M+NH4]+ 801.34072 210.1
[M+K]+ 822.27006 216.7
[M+H-H2O]+ 766.30416 225.5
[M+HCOO]- 828.30510 218.4
[M+CH3COO]- 842.32075 277.1
[M+Na-2H]- 804.28157 217.8
[M]+ 783.30635 229.2
[M]- 783.30745 229.2
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.