CID 16075992

Carbamic acid, [(1s)-1-[[(2r,4r)-4-[[8-chloro-2-(trifluoromethyl)-4-quinolinyl]oxy]-2-[[[(1s,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H43ClF3N5O8S
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)C3CC3)OC4=CC(=NC5=C4C=CC=C5Cl)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H43ClF3N5O8S/c1-8-18-16-34(18,30(47)43-53(49,50)20-12-13-20)42-28(45)23-14-19(17-44(23)29(46)27(32(2,3)4)41-31(48)52-33(5,6)7)51-24-15-25(35(37,38)39)40-26-21(24)10-9-11-22(26)36/h8-11,15,18-20,23,27H,1,12-14,16-17H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t18-,19-,23-,27-,34+/m1/s1
InChIKey
GDLCETQZDLNZAO-WSDACKJBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-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

785.2473 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.25458 235.1
[M+Na]+ 808.23652 233.4
[M-H]- 784.24002 238.5
[M+NH4]+ 803.28112 224.6
[M+K]+ 824.21046 230.8
[M+H-H2O]+ 768.24456 233.2
[M+HCOO]- 830.24550 230.7
[M+CH3COO]- 844.26115 285.2
[M+Na-2H]- 806.22197 240.9
[M]+ 785.24675 243.4
[M]- 785.24785 243.4
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.