CID 3012107

Bdbm9120

Structural Information

Molecular Formula
C42H47F3N8O8
SMILES
CC(C)(C1=NC=C(O1)C2=CC(=CN=C2)OC)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/C42H47F3N8O8/c1-41(2,40-47-20-34(60-40)27-16-29(58-3)19-46-18-27)53-14-13-52(31(22-53)38(57)48-24-42(43,44)45)21-28(54)15-26(17-35-50-51-39(61-35)25-9-5-4-6-10-25)37(56)49-36-30-11-7-8-12-33(30)59-23-32(36)55/h4-12,16,18-20,26,28,31-32,36,54-55H,13-15,17,21-24H2,1-3H3,(H,48,57)(H,49,56)/t26-,28-,31-,32+,36-/m0/s1
InChIKey
QAWJSYUSNVBIAR-KCMFSSCLSA-N
Compound name
(2S)-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]-4-[2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.3469 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.35418 261.5
[M+Na]+ 871.33612 267.5
[M-H]- 847.33962 256.9
[M+NH4]+ 866.38072 263.3
[M+K]+ 887.31006 259.6
[M+H-H2O]+ 831.34416 243.7
[M+HCOO]- 893.34510 264.2
[M+CH3COO]- 907.36075 267.2
[M+Na-2H]- 869.32157 268.5
[M]+ 848.34635 288.5
[M]- 848.34745 288.5
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.