CID 3012104

Bdbm9117

Structural Information

Molecular Formula
C36H43F3N8O8
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=CO4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C36H43F3N8O8/c1-35(2,34-41-15-29(55-34)22-11-24(52-3)14-40-13-22)47-9-8-46(26(17-47)33(51)42-19-36(37,38)39)16-23(48)10-21(12-30-45-43-20-54-30)32(50)44-31-25-6-4-5-7-28(25)53-18-27(31)49/h4-7,11,13-15,20-21,23,26-27,31,48-49H,8-10,12,16-19H2,1-3H3,(H,42,51)(H,44,50)/t21-,23-,26-,27+,31-/m0/s1
InChIKey
WBCUVRHRYXZBPK-XYXAEXHSSA-N
Compound name
(2S)-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]-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

772.3156 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.32288 254.6
[M+Na]+ 795.30482 258.9
[M-H]- 771.30832 248.4
[M+NH4]+ 790.34942 255.3
[M+K]+ 811.27876 252.3
[M+H-H2O]+ 755.31286 237.4
[M+HCOO]- 817.31380 256.4
[M+CH3COO]- 831.32945 259.7
[M+Na-2H]- 793.29027 259.7
[M]+ 772.31505 276.5
[M]- 772.31615 276.5
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.