CID 3050205

Phenol, m-(2-(n-propylphenethylamino)ethyl)-, benzoate, fumarate (1:1)

Structural Information

Molecular Formula
C26H29NO2
SMILES
CCCN(CCC1=CC=CC=C1)CCC2=CC(=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H29NO2/c1-2-18-27(19-16-22-10-5-3-6-11-22)20-17-23-12-9-15-25(21-23)29-26(28)24-13-7-4-8-14-24/h3-15,21H,2,16-20H2,1H3
InChIKey
TVVSSOJWBQVKKF-UHFFFAOYSA-N
Compound name
[3-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.21982 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.22710 199.0
[M+Na]+ 410.20904 201.5
[M-H]- 386.21254 208.2
[M+NH4]+ 405.25364 209.5
[M+K]+ 426.18298 196.6
[M+H-H2O]+ 370.21708 187.7
[M+HCOO]- 432.21802 221.4
[M+CH3COO]- 446.23367 226.3
[M+Na-2H]- 408.19449 200.5
[M]+ 387.21927 201.5
[M]- 387.22037 201.5
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.