CID 3012099

Bdbm9112

Structural Information

Molecular Formula
C42H45ClF3N7O7
SMILES
CC(C)(C1=NC=C(O1)C2=CC=C(C=C2)Cl)N3CCN([C@@H](C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=NN=C(O4)C5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C42H45ClF3N7O7/c1-41(2,40-47-20-34(59-40)25-12-14-28(43)15-13-25)53-17-16-52(31(22-53)38(57)48-24-42(44,45)46)21-29(54)18-27(19-35-50-51-39(60-35)26-8-4-3-5-9-26)37(56)49-36-30-10-6-7-11-33(30)58-23-32(36)55/h3-15,20,27,29,31-32,36,54-55H,16-19,21-24H2,1-2H3,(H,48,57)(H,49,56)/t27-,29-,31-,32+,36-/m0/s1
InChIKey
DAWKVXFWVFORRU-RCFHZIHPSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.3021 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.30938 252.0
[M+Na]+ 874.29132 259.0
[M-H]- 850.29482 249.4
[M+NH4]+ 869.33592 254.8
[M+K]+ 890.26526 252.1
[M+H-H2O]+ 834.29936 234.9
[M+HCOO]- 896.30030 256.0
[M+CH3COO]- 910.31595 259.2
[M+Na-2H]- 872.27677 263.0
[M]+ 851.30155 280.8
[M]- 851.30265 280.8
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.