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]+ 281.22238 171.7
[M+Na]+ 303.20432 172.2
[M-H]- 279.20782 173.5
[M+NH4]+ 298.24892 182.5
[M+K]+ 319.17826 167.9
[M+H-H2O]+ 263.21236 161.8
[M+HCOO]- 325.21330 179.7
[M+CH3COO]- 339.22895 178.2
[M+Na-2H]- 301.18977 169.8
[M]+ 280.21455 158.7
[M]- 280.21565 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.