CID 6482263

1,2-ethanediamine, n-(2,3-dimethylcyclohexyl)-n'-[[(1s,2r,3s,5s)-3,6,6-trimethylbicyclo[3.1.1]hept-2-yl]methyl]-

Structural Information

Molecular Formula
C21H40N2
SMILES
C[C@H]1C[C@H]2C[C@@H]([C@@H]1CNCCNC3CCCC(C3C)C)C2(C)C
InChI
InChI=1S/C21H40N2/c1-14-7-6-8-20(16(14)3)23-10-9-22-13-18-15(2)11-17-12-19(18)21(17,4)5/h14-20,22-23H,6-13H2,1-5H3/t14?,15-,16?,17-,18+,19-,20?/m0/s1
InChIKey
DWBGFFTUCQPUGK-MJUDTQNSSA-N
Compound name
N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.31915 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.32643 194.8
[M+Na]+ 343.30837 194.9
[M-H]- 319.31187 194.7
[M+NH4]+ 338.35297 208.5
[M+K]+ 359.28231 193.8
[M+H-H2O]+ 303.31641 183.3
[M+HCOO]- 365.31735 202.8
[M+CH3COO]- 379.33300 225.9
[M+Na-2H]- 341.29382 196.0
[M]+ 320.31860 201.6
[M]- 320.31970 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.