CID 5277270

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

Structural Information

Molecular Formula
C40H50ClN5O8S
SMILES
CCC#CCC1(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/C40H50ClN5O8S/c1-6-8-11-17-39(18-19-39)55(51,52)45-36(49)40(23-25(40)7-2)44-34(47)31-22-28(53-32-16-20-42-30-21-26(41)14-15-29(30)32)24-46(31)35(48)33(38(3,4)5)43-37(50)54-27-12-9-10-13-27/h7,14-16,20-21,25,27-28,31,33H,2,6,9-10,12-13,17-19,22-24H2,1,3-5H3,(H,43,50)(H,44,47)(H,45,49)/t25-,28+,31-,33+,40-/m0/s1
InChIKey
TVWFMOYWKOVCTK-QFSUKSJLSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-[(1-pent-2-ynylcyclopropyl)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

795.3069 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.31418 249.3
[M+Na]+ 818.29612 256.4
[M-H]- 794.29962 257.7
[M+NH4]+ 813.34072 244.4
[M+K]+ 834.27006 247.1
[M+H-H2O]+ 778.30416 249.5
[M+HCOO]- 840.30510 247.3
[M+CH3COO]- 854.32075 281.6
[M+Na-2H]- 816.28157 247.9
[M]+ 795.30635 255.9
[M]- 795.30745 255.9
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.