CID 16076950

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[6-methyl-2-(trifluoromethyl)-4-quinolinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H46F3N5O8S
SMILES
CC1=CC2=C(C=C1)N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)C(F)(F)F
InChI
InChI=1S/C36H46F3N5O8S/c1-9-20-17-35(20,31(47)43-53(49,50)22-11-12-22)42-29(45)25-15-21(18-44(25)30(46)28(33(3,4)5)41-32(48)52-34(6,7)8)51-26-16-27(36(37,38)39)40-24-13-10-19(2)14-23(24)26/h9-10,13-14,16,20-22,25,28H,1,11-12,15,17-18H2,2-8H3,(H,41,48)(H,42,45)(H,43,47)/t20-,21-,25+,28-,35-/m1/s1
InChIKey
YRPNHTPKRQQVMN-RQPJMCJQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-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

15
Patents

765.30194 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.30922 238.7
[M+Na]+ 788.29116 236.5
[M-H]- 764.29466 241.8
[M+NH4]+ 783.33576 227.9
[M+K]+ 804.26510 234.3
[M+H-H2O]+ 748.29920 236.2
[M+HCOO]- 810.30014 237.2
[M+CH3COO]- 824.31579 285.1
[M+Na-2H]- 786.27661 250.8
[M]+ 765.30139 253.9
[M]- 765.30249 253.9
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

patents stripe