CID 3069450

3,4-piperidinediol, 3,4-dimethyl-6-phenyl-1-(phenylmethyl)-, (3-alpha,4-alpha,6-alpha)-

Structural Information

Molecular Formula
C20H25NO2
SMILES
C[C@]1(C[C@@H](N(C[C@]1(C)O)CC2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C20H25NO2/c1-19(22)13-18(17-11-7-4-8-12-17)21(15-20(19,2)23)14-16-9-5-3-6-10-16/h3-12,18,22-23H,13-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKey
KEWHATIKSFYJSL-AQNXPRMDSA-N
Compound name
(3S,4R,6R)-1-benzyl-3,4-dimethyl-6-phenylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.18854 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 176.8
[M+Na]+ 334.17776 182.9
[M-H]- 310.18126 182.3
[M+NH4]+ 329.22236 192.4
[M+K]+ 350.15170 177.6
[M+H-H2O]+ 294.18580 168.0
[M+HCOO]- 356.18674 192.3
[M+CH3COO]- 370.20239 186.3
[M+Na-2H]- 332.16321 180.1
[M]+ 311.18799 172.6
[M]- 311.18909 172.6
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.