CID 3012095

Bdbm9108

Structural Information

Molecular Formula
C42H45F4N7O7
SMILES
CC(C)(C1=NC=C(O1)C2=CC=C(C=C2)F)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/C42H45F4N7O7/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
DMTQFCDDSYXMJH-RCFHZIHPSA-N
Compound name
(2S)-4-[2-[5-(4-fluorophenyl)-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

835.33167 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.33895 265.4
[M+Na]+ 858.32089 272.1
[M-H]- 834.32439 262.5
[M+NH4]+ 853.36549 267.9
[M+K]+ 874.29483 265.1
[M+H-H2O]+ 818.32893 247.7
[M+HCOO]- 880.32987 268.8
[M+CH3COO]- 894.34552 271.7
[M+Na-2H]- 856.30634 274.8
[M]+ 835.33112 294.1
[M]- 835.33222 294.1
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.