CID 9806065

Min-117

Structural Information

Molecular Formula
C25H25Cl2N3O4
SMILES
CC1=NN=C(O1)C2=CC3=C(O2)C=CC=C3OC[C@H](CN4CCC(CC4)C5=CC(=C(C=C5)Cl)Cl)O
InChI
InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3/t18-/m0/s1
InChIKey
XIYDIPLATGRHEC-SFHVURJKSA-N
Compound name
(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

56
Patents

501.12222 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.12950 218.0
[M+Na]+ 524.11144 226.3
[M-H]- 500.11494 227.4
[M+NH4]+ 519.15604 223.0
[M+K]+ 540.08538 221.3
[M+H-H2O]+ 484.11948 207.5
[M+HCOO]- 546.12042 221.8
[M+CH3COO]- 560.13607 225.3
[M+Na-2H]- 522.09689 212.9
[M]+ 501.12167 224.9
[M]- 501.12277 224.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.