CID 16076469

N2-cyclooctyl-n1-[[(1s,2r,5s)-6,6-dimethylnorpinan-2-yl]methyl]propane-1,2-diamine

Structural Information

Molecular Formula
C21H40N2
SMILES
CC(CNC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)NC3CCCCCCC3
InChI
InChI=1S/C21H40N2/c1-16(23-19-9-7-5-4-6-8-10-19)14-22-15-17-11-12-18-13-20(17)21(18,2)3/h16-20,22-23H,4-15H2,1-3H3/t16?,17-,18-,20-/m0/s1
InChIKey
XRPINQMOHLHHJY-XXPVTVGNSA-N
Compound name
2-N-cyclooctyl-1-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]propane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.31915 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.32643 180.8
[M+Na]+ 343.30837 181.2
[M-H]- 319.31187 180.6
[M+NH4]+ 338.35297 186.5
[M+K]+ 359.28231 181.7
[M+H-H2O]+ 303.31641 174.3
[M+HCOO]- 365.31735 183.7
[M+CH3COO]- 379.33300 239.4
[M+Na-2H]- 341.29382 178.8
[M]+ 320.31860 182.1
[M]- 320.31970 182.1
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.