CID 5277266

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

Structural Information

Molecular Formula
C39H52ClN5O8S
SMILES
CCCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C39H52ClN5O8S/c1-6-8-16-38(17-18-38)54(50,51)44-35(48)39(22-24(39)7-2)43-33(46)30-21-27(52-31-15-19-41-29-20-25(40)13-14-28(29)31)23-45(30)34(47)32(37(3,4)5)42-36(49)53-26-11-9-10-12-26/h7,13-15,19-20,24,26-27,30,32H,2,6,8-12,16-18,21-23H2,1,3-5H3,(H,42,49)(H,43,46)(H,44,48)/t24-,27+,30-,32+,39-/m0/s1
InChIKey
STWZEOJJCFQIJN-KDLIUACGSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-chloroquinolin-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

785.3225 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.32978 240.9
[M+Na]+ 808.31172 237.2
[M-H]- 784.31522 249.1
[M+NH4]+ 803.35632 232.9
[M+K]+ 824.28566 236.5
[M+H-H2O]+ 768.31976 242.7
[M+HCOO]- 830.32070 239.4
[M+CH3COO]- 844.33635 284.6
[M+Na-2H]- 806.29717 239.2
[M]+ 785.32195 250.9
[M]- 785.32305 250.9
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.