CID 16076895

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2r)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethylcyclopropyl]amino]carbonyl]-4-[(2,2-difluoro-1,3-dioxolo[4,5-f]isoquinolin-6-yl)oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H45F2N5O10S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=NC=CC5=C4C=CC6=C5OC(O6)(F)F
InChI
InChI=1S/C35H45F2N5O10S/c1-8-18-16-34(18,30(45)41-53(47,48)20-9-10-20)40-27(43)23-15-19(17-42(23)29(44)26(32(2,3)4)39-31(46)52-33(5,6)7)49-28-22-11-12-24-25(21(22)13-14-38-28)51-35(36,37)50-24/h11-14,18-20,23,26H,8-10,15-17H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,19-,23+,26-,34-/m1/s1
InChIKey
YOSBHHPQTIZNBO-HRJBRDRVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

765.2855 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.29278 231.2
[M+Na]+ 788.27472 241.0
[M-H]- 764.27822 233.6
[M+NH4]+ 783.31932 235.5
[M+K]+ 804.24866 232.6
[M+H-H2O]+ 748.28276 214.6
[M+HCOO]- 810.28370 237.3
[M+CH3COO]- 824.29935 284.7
[M+Na-2H]- 786.26017 249.3
[M]+ 765.28495 252.5
[M]- 765.28605 252.5
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

patents stripe