CID 16075993

Carbamic acid, [(1s)-1-[[(2r,4r)-2-[[[(1s,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[7-(trifluoromethyl)-4-quinolinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H44F3N5O8S
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=C5C=CC(=CC5=NC=C4)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H44F3N5O8S/c1-8-19-17-34(19,30(46)42-52(48,49)22-10-11-22)41-28(44)25-16-21(50-26-13-14-39-24-15-20(35(36,37)38)9-12-23(24)26)18-43(25)29(45)27(32(2,3)4)40-31(47)51-33(5,6)7/h8-9,12-15,19,21-22,25,27H,1,10-11,16-18H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t19-,21-,25-,27-,34+/m1/s1
InChIKey
PPZMACWNENEJNL-WSFPAUAJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-(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

751.28625 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.29353 235.9
[M+Na]+ 774.27547 233.6
[M-H]- 750.27897 239.0
[M+NH4]+ 769.32007 225.4
[M+K]+ 790.24941 231.5
[M+H-H2O]+ 734.28351 233.2
[M+HCOO]- 796.28445 234.8
[M+CH3COO]- 810.30010 281.8
[M+Na-2H]- 772.26092 247.7
[M]+ 751.28570 241.8
[M]- 751.28680 241.8
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.