CID 16076975

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

Structural Information

Molecular Formula
C35H43F4N5O8S
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=C(C=C5)F)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H43F4N5O8S/c1-8-18-16-34(18,30(47)43-53(49,50)21-10-11-21)42-28(45)24-14-20(17-44(24)29(46)27(32(2,3)4)41-31(48)52-33(5,6)7)51-25-15-26(35(37,38)39)40-23-12-9-19(36)13-22(23)25/h8-9,12-13,15,18,20-21,24,27H,1,10-11,14,16-17H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t18-,20-,24+,27-,34-/m1/s1
InChIKey
WWCYRDFRWSWFHC-KVJXJHEOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-fluoro-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

769.27686 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.28414 235.8
[M+Na]+ 792.26608 234.1
[M-H]- 768.26958 238.0
[M+NH4]+ 787.31068 224.9
[M+K]+ 808.24002 231.5
[M+H-H2O]+ 752.27412 232.6
[M+HCOO]- 814.27506 233.8
[M+CH3COO]- 828.29071 284.8
[M+Na-2H]- 790.25153 251.9
[M]+ 769.27631 241.2
[M]- 769.27741 241.2
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.