CID 16076332

N1-cyclooctyl-n2-[(1s,2s,3s,5r)-2,6,6-trimethylnorpinan-3-yl]propane-1,2-diamine

Structural Information

Molecular Formula
C21H40N2
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NC(C)CNC3CCCCCCC3
InChI
InChI=1S/C21H40N2/c1-15(14-22-18-10-8-6-5-7-9-11-18)23-20-13-17-12-19(16(20)2)21(17,3)4/h15-20,22-23H,5-14H2,1-4H3/t15?,16-,17+,19-,20-/m0/s1
InChIKey
YWVIYKFDHIEIGM-BVKALTAXSA-N
Compound name
1-N-cyclooctyl-2-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]propane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.31915 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.32643 182.8
[M+Na]+ 343.30837 183.6
[M-H]- 319.31187 182.7
[M+NH4]+ 338.35297 188.6
[M+K]+ 359.28231 184.1
[M+H-H2O]+ 303.31641 176.3
[M+HCOO]- 365.31735 185.6
[M+CH3COO]- 379.33300 239.9
[M+Na-2H]- 341.29382 180.3
[M]+ 320.31860 184.2
[M]- 320.31970 184.2
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.