CID 219101

Traxoprodil

Structural Information

Molecular Formula
C20H25NO3
SMILES
C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
InChIKey
QEMSVZNTSXPFJA-HNAYVOBHSA-N
Compound name
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

107
References

4253
Patents

327.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 180.1
[M+Na]+ 350.17266 183.0
[M-H]- 326.17616 183.5
[M+NH4]+ 345.21726 191.6
[M+K]+ 366.14660 178.3
[M+H-H2O]+ 310.18070 171.4
[M+HCOO]- 372.18164 192.2
[M+CH3COO]- 386.19729 202.2
[M+Na-2H]- 348.15811 180.5
[M]+ 327.18289 173.5
[M]- 327.18399 173.5
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.