CID 109038

Calacidol

Structural Information

Molecular Formula
C20H39N2
SMILES
C[N+]1(CCCCC1)CCN(C2CCCCC2)C3CCCCC3
InChI
InChI=1S/C20H39N2/c1-22(16-9-4-10-17-22)18-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h19-20H,2-18H2,1H3/q+1
InChIKey
TZYRDERGSMJALR-UHFFFAOYSA-N
Compound name
N-cyclohexyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.3113 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.31858 181.6
[M+Na]+ 330.30052 177.2
[M-H]- 306.30402 186.9
[M+NH4]+ 325.34512 195.2
[M+K]+ 346.27446 169.0
[M+H-H2O]+ 290.30856 173.3
[M+HCOO]- 352.30950 191.7
[M+CH3COO]- 366.32515 203.1
[M+Na-2H]- 328.28597 181.9
[M]+ 307.31075 166.5
[M]- 307.31185 166.5
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.