CID 16076938

Schembl12053893

Structural Information

Molecular Formula
C36H49N5O9S
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)C3CCC3)OC4=C5C=CC(=CC5=NC=C4)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O9S/c1-9-21-19-36(21,32(44)40-51(46,47)24-11-10-12-24)39-30(42)27-18-23(49-28-15-16-37-26-17-22(48-8)13-14-25(26)28)20-41(27)31(43)29(34(2,3)4)38-33(45)50-35(5,6)7/h9,13-17,21,23-24,27,29H,1,10-12,18-20H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t21-,23-,27+,29-,36-/m1/s1
InChIKey
WFZJKHXUTPFZSF-NOFLEZAISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

727.3251 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.33238 262.3
[M+Na]+ 750.31432 255.4
[M-H]- 726.31782 268.1
[M+NH4]+ 745.35892 249.3
[M+K]+ 766.28826 259.1
[M+H-H2O]+ 710.32236 250.9
[M+HCOO]- 772.32330 262.7
[M+CH3COO]- 786.33895 284.7
[M+Na-2H]- 748.29977 254.7
[M]+ 727.32455 276.8
[M]- 727.32565 276.8
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