CID 5743065

Bdbm9109

Structural Information

Molecular Formula
C36H41ClF3N7O7
SMILES
CC(C)(C1=NC=C(O1)C2=CC=C(C=C2)Cl)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/C36H41ClF3N7O7/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
GBTYWORHUBEAJT-KYOSZXBKSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-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

775.2708 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.27808 244.4
[M+Na]+ 798.26002 249.7
[M-H]- 774.26352 240.2
[M+NH4]+ 793.30462 246.2
[M+K]+ 814.23396 244.2
[M+H-H2O]+ 758.26806 227.9
[M+HCOO]- 820.26900 247.6
[M+CH3COO]- 834.28465 251.0
[M+Na-2H]- 796.24547 253.7
[M]+ 775.27025 268.2
[M]- 775.27135 268.2
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.