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]+ 388.227096 199.0
[M+Na]+ 410.209038 201.5
[M-H]- 386.212544 208.2
[M+NH4]+ 405.253643 209.5
[M+K]+ 426.182978 196.6
[M+H-H2O]+ 370.217080 187.7
[M+HCOO]- 432.218021 221.4
[M+CH3COO]- 446.233671 226.3
[M+Na-2H]- 408.194486 200.5
[M]+ 387.21927142 201.5
[M]- 387.22036858 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.