CID 9905279

Jyh5v2n2la

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC1=CC=C(C=C1)C(=O)[C@@H]2CN(CC[C@]2(C3=CC=C(C=C3)C)O)C
InChI
InChI=1S/C21H25NO2/c1-15-4-8-17(9-5-15)20(23)19-14-22(3)13-12-21(19,24)18-10-6-16(2)7-11-18/h4-11,19,24H,12-14H2,1-3H3/t19-,21+/m0/s1
InChIKey
SWFNNRQTSSTAGB-PZJWPPBQSA-N
Compound name
[(3R,4S)-4-hydroxy-1-methyl-4-(4-methylphenyl)piperidin-3-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

323.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 179.2
[M+Na]+ 346.17776 185.1
[M-H]- 322.18126 185.9
[M+NH4]+ 341.22236 193.0
[M+K]+ 362.15170 180.1
[M+H-H2O]+ 306.18580 170.0
[M+HCOO]- 368.18674 194.9
[M+CH3COO]- 382.20239 208.4
[M+Na-2H]- 344.16321 179.6
[M]+ 323.18799 175.8
[M]- 323.18909 175.8
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