CID 5277265

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

Structural Information

Molecular Formula
C38H50ClN5O8S
SMILES
CCCC1(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/C38H50ClN5O8S/c1-6-15-37(16-17-37)53(49,50)43-34(47)38(21-23(38)7-2)42-32(45)29-20-26(51-30-14-18-40-28-19-24(39)12-13-27(28)30)22-44(29)33(46)31(36(3,4)5)41-35(48)52-25-10-8-9-11-25/h7,12-14,18-19,23,25-26,29,31H,2,6,8-11,15-17,20-22H2,1,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38-/m0/s1
InChIKey
DGXBCBXIXFCSTD-JMZPLNRCSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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

771.3069 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.31418 238.5
[M+Na]+ 794.29612 235.1
[M-H]- 770.29962 246.9
[M+NH4]+ 789.34072 230.9
[M+K]+ 810.27006 234.5
[M+H-H2O]+ 754.30416 240.3
[M+HCOO]- 816.30510 237.2
[M+CH3COO]- 830.32075 282.4
[M+Na-2H]- 792.28157 237.0
[M]+ 771.30635 248.3
[M]- 771.30745 248.3
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.