CID 16076893

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]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
C35H43F2N5O10S
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=CC6=C5OC(O6)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H43F2N5O10S/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/h8,11-14,18-20,23,26H,1,9-10,15-17H2,2-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,19-,23+,26-,34-/m1/s1
InChIKey
WTBOUEZNCWHNOJ-HRJBRDRVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]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

763.2699 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.27718 229.7
[M+Na]+ 786.25912 239.4
[M-H]- 762.26262 232.3
[M+NH4]+ 781.30372 234.1
[M+K]+ 802.23306 231.1
[M+H-H2O]+ 746.26716 213.1
[M+HCOO]- 808.26810 235.8
[M+CH3COO]- 822.28375 284.3
[M+Na-2H]- 784.24457 247.8
[M]+ 763.26935 251.0
[M]- 763.27045 251.0
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