CID 5277268

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

Structural Information

Molecular Formula
C38H48ClN5O8S
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)CC=C)OC4=C5C=CC(=CC5=NC=C4)Cl)NC(=O)OC6CCCC6
InChI
InChI=1S/C38H48ClN5O8S/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/h6-7,12-14,18-19,23,25-26,29,31H,1-2,8-11,15-17,20-22H2,3-5H3,(H,41,48)(H,42,45)(H,43,47)/t23-,26+,29-,31+,38-/m0/s1
InChIKey
HDXSBQWBSFSHGC-JMZPLNRCSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-[(1-prop-2-enylcyclopropyl)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

769.2912 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.29848 239.2
[M+Na]+ 792.28042 236.1
[M-H]- 768.28392 247.6
[M+NH4]+ 787.32502 231.6
[M+K]+ 808.25436 234.9
[M+H-H2O]+ 752.28846 241.1
[M+HCOO]- 814.28940 238.0
[M+CH3COO]- 828.30505 282.0
[M+Na-2H]- 790.26587 237.6
[M]+ 769.29065 248.4
[M]- 769.29175 248.4
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.