CID 16076891

Schembl12055046

Structural Information

Molecular Formula
C35H45F2N5O9S
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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H45F2N5O9S/c1-8-19-17-35(19,30(45)41-52(47,48)21-12-13-21)40-27(43)24-16-20(49-28-23-10-9-11-25(50-31(36)37)22(23)14-15-38-28)18-42(24)29(44)26(33(2,3)4)39-32(46)51-34(5,6)7/h8-11,14-15,19-21,24,26,31H,1,12-13,16-18H2,2-7H3,(H,39,46)(H,40,43)(H,41,45)/t19-,20-,24+,26-,35-/m1/s1
InChIKey
FLIAQOIEQBJGGC-HFXWAVFDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(difluoromethoxy)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

13
Patents

749.2906 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.29788 237.7
[M+Na]+ 772.27982 234.8
[M-H]- 748.28332 241.8
[M+NH4]+ 767.32442 227.1
[M+K]+ 788.25376 233.3
[M+H-H2O]+ 732.28786 235.7
[M+HCOO]- 794.28880 238.1
[M+CH3COO]- 808.30445 282.7
[M+Na-2H]- 770.26527 247.6
[M]+ 749.29005 251.1
[M]- 749.29115 251.1
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