CID 52829

Brn 5642341

Structural Information

Molecular Formula
C23H28FNO4
SMILES
COC1=CC=CC(=C1O)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)CO
InChI
InChI=1S/C23H28FNO4/c1-29-21-6-2-4-19(22(21)28)23(16-26)11-14-25(15-12-23)13-3-5-20(27)17-7-9-18(24)10-8-17/h2,4,6-10,26,28H,3,5,11-16H2,1H3
InChIKey
WSAVYWWDJVSSAB-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(2-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)piperidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.20023 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20751 197.9
[M+Na]+ 424.18945 202.1
[M-H]- 400.19295 201.3
[M+NH4]+ 419.23405 207.4
[M+K]+ 440.16339 196.8
[M+H-H2O]+ 384.19749 187.2
[M+HCOO]- 446.19843 210.6
[M+CH3COO]- 460.21408 218.9
[M+Na-2H]- 422.17490 196.4
[M]+ 401.19968 195.2
[M]- 401.20078 195.2
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.