CID 5743066

Bdbm9116

Structural Information

Molecular Formula
C41H42ClF3N6O7
SMILES
C1CN([C@@H](CN1CC2=CC=C(O2)C3=CC=C(C=C3)Cl)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/C41H42ClF3N6O7/c42-28-12-10-25(11-13-28)34-15-14-30(57-34)21-50-16-17-51(32(22-50)39(55)46-24-41(43,44)45)20-29(52)18-27(19-36-48-49-40(58-36)26-6-2-1-3-7-26)38(54)47-37-31-8-4-5-9-35(31)56-23-33(37)53/h1-15,27,29,32-33,37,52-53H,16-24H2,(H,46,55)(H,47,54)/t27-,29-,32-,33+,37-/m0/s1
InChIKey
CSSRPUUGHFUJEL-SLPOKCQDSA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-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

822.2756 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.28288 252.6
[M+Na]+ 845.26482 259.4
[M-H]- 821.26832 251.0
[M+NH4]+ 840.30942 255.8
[M+K]+ 861.23876 254.7
[M+H-H2O]+ 805.27286 236.1
[M+HCOO]- 867.27380 257.0
[M+CH3COO]- 881.28945 260.2
[M+Na-2H]- 843.25027 265.9
[M]+ 822.27505 282.0
[M]- 822.27615 282.0
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.