CID 5743064

Bdbm9105

Structural Information

Molecular Formula
C36H41F4N7O7
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=CO4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C36H41F4N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
InChIKey
OLOZSZGVKRMGBT-KYOSZXBKSA-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]-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

759.30035 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.30763 258.1
[M+Na]+ 782.28957 263.0
[M-H]- 758.29307 253.6
[M+NH4]+ 777.33417 259.6
[M+K]+ 798.26351 257.4
[M+H-H2O]+ 742.29761 241.0
[M+HCOO]- 804.29855 260.7
[M+CH3COO]- 818.31420 263.9
[M+Na-2H]- 780.27502 265.8
[M]+ 759.29980 281.7
[M]- 759.30090 281.7
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.