CID 3012102

Bdbm9115

Structural Information

Molecular Formula
C38H44ClF3N6O7
SMILES
CCCC1=NN=C(O1)C[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)CC3=CC=C(O3)C4=CC=C(C=C4)Cl)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C38H44ClF3N6O7/c1-2-5-33-45-46-34(55-33)17-24(36(51)44-35-28-6-3-4-7-32(28)53-21-30(35)50)16-26(49)18-48-15-14-47(20-29(48)37(52)43-22-38(40,41)42)19-27-12-13-31(54-27)23-8-10-25(39)11-9-23/h3-4,6-13,24,26,29-30,35,49-50H,2,5,14-22H2,1H3,(H,43,52)(H,44,51)/t24-,26-,29-,30+,35-/m0/s1
InChIKey
WNMINQOREONHKJ-GEHVIDMZSA-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-propyl-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

788.2912 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.29848 252.6
[M+Na]+ 811.28042 258.0
[M-H]- 787.28392 249.7
[M+NH4]+ 806.32502 254.9
[M+K]+ 827.25436 270.8
[M+H-H2O]+ 771.28846 260.6
[M+HCOO]- 833.28940 256.1
[M+CH3COO]- 847.30505 290.7
[M+Na-2H]- 809.26587 265.2
[M]+ 788.29065 277.6
[M]- 788.29175 277.6
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.