CID 16076888

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

Structural Information

Molecular Formula
C36H44F3N5O9S
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=NC=CC5=C4C=CC(=C5)C(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H44F3N5O9S/c1-8-21-17-35(21,31(48)43-54(50,51)23-10-11-23)42-28(46)25-16-22(18-44(25)30(47)26(33(2,3)4)41-32(49)53-34(5,6)7)52-29-24-12-9-20(27(45)36(37,38)39)15-19(24)13-14-40-29/h8-9,12-15,21-23,25-26H,1,10-11,16-18H2,2-7H3,(H,41,49)(H,42,46)(H,43,48)/t21-,22-,25+,26-,35-/m1/s1
InChIKey
GZVKBMLSRSLXST-DHFBHJHVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-(2,2,2-trifluoroacetyl)isoquinolin-1-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

779.2812 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.28848 229.3
[M+Na]+ 802.27042 240.5
[M-H]- 778.27392 232.2
[M+NH4]+ 797.31502 233.9
[M+K]+ 818.24436 226.3
[M+H-H2O]+ 762.27846 209.1
[M+HCOO]- 824.27940 235.7
[M+CH3COO]- 838.29505 285.7
[M+Na-2H]- 800.25587 249.8
[M]+ 779.28065 253.3
[M]- 779.28175 253.3
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.