CID 3064364

1-(4-acetyl-4-phenylpiperidino)-3-thymoxy-2-propanol hydrochloride

Structural Information

Molecular Formula
C26H35NO3
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(CN2CCC(CC2)(C3=CC=CC=C3)C(=O)C)O
InChI
InChI=1S/C26H35NO3/c1-19(2)24-11-10-20(3)16-25(24)30-18-23(29)17-27-14-12-26(13-15-27,21(4)28)22-8-6-5-7-9-22/h5-11,16,19,23,29H,12-15,17-18H2,1-4H3
InChIKey
BCXTVIINWDHJGC-UHFFFAOYSA-N
Compound name
1-[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-4-phenylpiperidin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.2617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.26898 203.6
[M+Na]+ 432.25092 205.5
[M-H]- 408.25442 208.9
[M+NH4]+ 427.29552 213.2
[M+K]+ 448.22486 201.3
[M+H-H2O]+ 392.25896 193.5
[M+HCOO]- 454.25990 215.7
[M+CH3COO]- 468.27555 225.7
[M+Na-2H]- 430.23637 199.9
[M]+ 409.26115 201.7
[M]- 409.26225 201.7
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.