CID 16076875

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[5-(trifluoromethoxy)-1-isoquinolinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H44F3N5O9S
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=C5OC(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H44F3N5O9S/c1-8-19-17-34(19,30(46)42-53(48,49)21-12-13-21)41-27(44)24-16-20(18-43(24)29(45)26(32(2,3)4)40-31(47)52-33(5,6)7)50-28-23-10-9-11-25(51-35(36,37)38)22(23)14-15-39-28/h8-11,14-15,19-21,24,26H,1,12-13,16-18H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t19-,20-,24+,26-,34-/m1/s1
InChIKey
QVFFCFOOLCOUIC-WWIVAXBXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(trifluoromethoxy)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

16
Patents

767.2812 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.28848 238.1
[M+Na]+ 790.27042 240.7
[M-H]- 766.27392 231.5
[M+NH4]+ 785.31502 233.6
[M+K]+ 806.24436 233.9
[M+H-H2O]+ 750.27846 235.6
[M+HCOO]- 812.27940 235.5
[M+CH3COO]- 826.29505 283.5
[M+Na-2H]- 788.25587 248.8
[M]+ 767.28065 251.5
[M]- 767.28175 251.5
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