CID 102067

1,4-cyclohexanebis(methylamine), n,n'-bis(2,3-dimethoxybenzyl)-, dihydrochloride

Structural Information

Molecular Formula
C26H38N2O4
SMILES
COC1=CC=CC(=C1OC)CNCC2CCC(CC2)CNCC3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C26H38N2O4/c1-29-23-9-5-7-21(25(23)31-3)17-27-15-19-11-13-20(14-12-19)16-28-18-22-8-6-10-24(30-2)26(22)32-4/h5-10,19-20,27-28H,11-18H2,1-4H3
InChIKey
QLGIBXNLRJMJCK-UHFFFAOYSA-N
Compound name
N-[(2,3-dimethoxyphenyl)methyl]-1-[4-[[(2,3-dimethoxyphenyl)methylamino]methyl]cyclohexyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.28317 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.290446 210.3
[M+Na]+ 465.272388 211.9
[M-H]- 441.275894 218.3
[M+NH4]+ 460.316993 218.6
[M+K]+ 481.246328 208.3
[M+H-H2O]+ 425.280430 198.9
[M+HCOO]- 487.281371 230.1
[M+CH3COO]- 501.297021 239.0
[M+Na-2H]- 463.257836 209.1
[M]+ 442.28262142 212.7
[M]- 442.28371858 212.7
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.