CID 16729688

Chembl442052

Structural Information

Molecular Formula
C45H54N6O7
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)NNCC3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H54N6O7/c1-9-30-25-45(30,41(54)50-46-26-28-16-12-10-13-17-28)49-39(52)36-23-32(27-51(36)40(53)38(43(2,3)4)48-42(55)58-44(5,6)7)57-37-24-34(29-18-14-11-15-19-29)47-35-22-31(56-8)20-21-33(35)37/h9-22,24,30,32,36,38,46H,1,23,25-27H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32-,36+,38-,45-/m1/s1
InChIKey
WIUCCGNSSPQKMC-XUADYOSJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(benzylamino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.4054 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.41268 267.2
[M+Na]+ 813.39462 261.4
[M-H]- 789.39812 252.9
[M+NH4]+ 808.43922 255.4
[M+K]+ 829.36856 262.8
[M+H-H2O]+ 773.40266 259.2
[M+HCOO]- 835.40360 256.7
[M+CH3COO]- 849.41925 302.1
[M+Na-2H]- 811.38007 273.9
[M]+ 790.40485 283.1
[M]- 790.40595 283.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.