CID 9933990

Rs-67532

Structural Information

Molecular Formula
C25H33ClN2O4
SMILES
COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCCCN3CCCCC3)Cl)N)OC
InChI
InChI=1S/C25H33ClN2O4/c1-30-19-12-18(13-20(14-19)31-2)17-32-25-16-23(27)22(26)15-21(25)24(29)8-4-7-11-28-9-5-3-6-10-28/h12-16H,3-11,17,27H2,1-2H3
InChIKey
WYNFRQRHCRBFCL-UHFFFAOYSA-N
Compound name
1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

460.2129 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22018 213.3
[M+Na]+ 483.20212 217.1
[M-H]- 459.20562 219.7
[M+NH4]+ 478.24672 220.4
[M+K]+ 499.17606 211.4
[M+H-H2O]+ 443.21016 202.5
[M+HCOO]- 505.21110 225.3
[M+CH3COO]- 519.22675 236.5
[M+Na-2H]- 481.18757 209.5
[M]+ 460.21235 216.7
[M]- 460.21345 216.7
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

patents stripe