CID 3064298

3,4-piperidinediol, 1,3-dimethyl-6-(4-methylphenyl)-, hydrochloride, (3-alpha,4-beta,6-beta)-

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC1=CC=C(C=C1)[C@@H]2C[C@@H]([C@@](CN2C)(C)O)O
InChI
InChI=1S/C14H21NO2/c1-10-4-6-11(7-5-10)12-8-13(16)14(2,17)9-15(12)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKey
IDWXHKKUGIDBSS-IHRRRGAJSA-N
Compound name
(3S,4S,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 155.1
[M+Na]+ 258.14645 162.5
[M-H]- 234.14995 158.1
[M+NH4]+ 253.19105 172.8
[M+K]+ 274.12039 158.9
[M+H-H2O]+ 218.15449 148.8
[M+HCOO]- 280.15543 171.3
[M+CH3COO]- 294.17108 188.9
[M+Na-2H]- 256.13190 157.7
[M]+ 235.15668 151.6
[M]- 235.15778 151.6
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.