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

4103
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 180.4
[M+Na]+ 350.17266 192.2
[M+NH4]+ 345.21726 188.7
[M+K]+ 366.14660 184.3
[M-H]- 326.17616 184.5
[M+Na-2H]- 348.15811 188.8
[M]+ 327.18289 183.3
[M]- 327.18399 183.3
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