CID 3071585

4-cyclohexene-1,2-diol, 3,6-di-1-piperidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-

Structural Information

Molecular Formula
C16H28N2O2
SMILES
C1CCN(CC1)[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)N3CCCCC3
InChI
InChI=1S/C16H28N2O2/c19-15-13(17-9-3-1-4-10-17)7-8-14(16(15)20)18-11-5-2-6-12-18/h7-8,13-16,19-20H,1-6,9-12H2/t13-,14-,15+,16+/m1/s1
InChIKey
XMUUTRXXWISVME-WCVJEAGWSA-N
Compound name
(1S,2S,3R,6R)-3,6-di(piperidin-1-yl)cyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.2151 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.222376 171.7
[M+Na]+ 303.204318 172.2
[M-H]- 279.207824 173.5
[M+NH4]+ 298.248923 182.5
[M+K]+ 319.178258 167.9
[M+H-H2O]+ 263.212360 161.8
[M+HCOO]- 325.213301 179.7
[M+CH3COO]- 339.228951 178.2
[M+Na-2H]- 301.189766 169.8
[M]+ 280.21455142 158.7
[M]- 280.21564858 158.7
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.