CID 16075991

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

Structural Information

Molecular Formula
C36H43F6N5O9S
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=C5OC(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H43F6N5O9S/c1-8-18-16-34(18,30(50)46-57(52,53)20-12-13-20)45-28(48)22-14-19(17-47(22)29(49)27(32(2,3)4)44-31(51)56-33(5,6)7)54-24-15-25(35(37,38)39)43-26-21(24)10-9-11-23(26)55-36(40,41)42/h8-11,15,18-20,22,27H,1,12-14,16-17H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t18-,19-,22-,27-,34+/m1/s1
InChIKey
VFAVQXIJCGDLBO-WVCIONKFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[8-(trifluoromethoxy)-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

0
Patents

835.26855 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.27583 240.4
[M+Na]+ 858.25777 252.3
[M-H]- 834.26127 243.2
[M+NH4]+ 853.30237 244.9
[M+K]+ 874.23171 237.0
[M+H-H2O]+ 818.26581 220.6
[M+HCOO]- 880.26675 246.6
[M+CH3COO]- 894.28240 291.4
[M+Na-2H]- 856.24322 260.0
[M]+ 835.26800 262.5
[M]- 835.26910 262.5
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.