CID 511814

2-(1-adamantyl)-1-[2-(1-piperidyl)ethyl]azepane

Structural Information

Molecular Formula
C23H40N2
SMILES
C1CCC(N(CC1)CCN2CCCCC2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C23H40N2/c1-3-7-22(23-16-19-13-20(17-23)15-21(14-19)18-23)25(10-6-1)12-11-24-8-4-2-5-9-24/h19-22H,1-18H2
InChIKey
NQOVXTKKTUCSFK-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-1-(2-piperidin-1-ylethyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.31915 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.32643 184.7
[M+Na]+ 367.30837 181.5
[M-H]- 343.31187 182.3
[M+NH4]+ 362.35297 200.4
[M+K]+ 383.28231 175.4
[M+H-H2O]+ 327.31641 173.8
[M+HCOO]- 389.31735 181.6
[M+CH3COO]- 403.33300 187.5
[M+Na-2H]- 365.29382 187.1
[M]+ 344.31860 173.1
[M]- 344.31970 173.1
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.