CID 3012100

Bdbm9113

Structural Information

Molecular Formula
C35H38ClF3N6O7
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=CO4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C35H38ClF3N6O7/c36-23-7-5-21(6-8-23)29-10-9-25(52-29)16-44-11-12-45(27(17-44)34(49)40-19-35(37,38)39)15-24(46)13-22(14-31-43-41-20-51-31)33(48)42-32-26-3-1-2-4-30(26)50-18-28(32)47/h1-10,20,22,24,27-28,32,46-47H,11-19H2,(H,40,49)(H,42,48)/t22-,24-,27-,28+,32-/m0/s1
InChIKey
NTTQUWRNOYSEQB-DYBWSJNHSA-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]-4-(1,3,4-oxadiazol-2-ylmethyl)-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.24426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.25154 260.0
[M+Na]+ 769.23348 259.2
[M-H]- 745.23698 266.9
[M+NH4]+ 764.27808 249.4
[M+K]+ 785.20742 257.7
[M+H-H2O]+ 729.24152 246.8
[M+HCOO]- 791.24246 256.1
[M+CH3COO]- 805.25811 281.6
[M+Na-2H]- 767.21893 256.1
[M]+ 746.24371 260.3
[M]- 746.24481 260.3
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.