CID 16076723

N-[(3,4-dimethoxyphenyl)methyl]-n'-[[(1s,2r,5s)-6,6-dimethylnorpinan-2-yl]methyl]ethane-1,2-diamine

Structural Information

Molecular Formula
C21H34N2O2
SMILES
CC1([C@H]2CC[C@H]([C@@H]1C2)CNCCNCC3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C21H34N2O2/c1-21(2)17-7-6-16(18(21)12-17)14-23-10-9-22-13-15-5-8-19(24-3)20(11-15)25-4/h5,8,11,16-18,22-23H,6-7,9-10,12-14H2,1-4H3/t16-,17-,18-/m0/s1
InChIKey
XFJDZHYJKQETRS-BZSNNMDCSA-N
Compound name
N'-[(3,4-dimethoxyphenyl)methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.26202 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.269296 196.8
[M+Na]+ 369.251238 198.3
[M-H]- 345.254744 197.4
[M+NH4]+ 364.295843 209.2
[M+K]+ 385.225178 198.3
[M+H-H2O]+ 329.259280 184.3
[M+HCOO]- 391.260221 209.4
[M+CH3COO]- 405.275871 227.6
[M+Na-2H]- 367.236686 202.0
[M]+ 346.26147142 210.3
[M]- 346.26256858 210.3
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.