CID 50733

78329-82-5

Structural Information

Molecular Formula
C26H38N2O3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC(CCC2=CC=CC=C2)(CN(C)C)CN(C)C
InChI
InChI=1S/C26H38N2O3/c1-6-7-19-30-24-15-13-23(14-16-24)25(29)31-26(20-27(2)3,21-28(4)5)18-17-22-11-9-8-10-12-22/h8-16H,6-7,17-21H2,1-5H3
InChIKey
FTPBXVAJKGEDJB-UHFFFAOYSA-N
Compound name
[1-(dimethylamino)-2-[(dimethylamino)methyl]-4-phenylbutan-2-yl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.28824 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.295516 211.1
[M+Na]+ 449.277458 212.0
[M-H]- 425.280964 218.5
[M+NH4]+ 444.322063 221.1
[M+K]+ 465.251398 210.5
[M+H-H2O]+ 409.285500 200.5
[M+HCOO]- 471.286441 232.5
[M+CH3COO]- 485.302091 241.2
[M+Na-2H]- 447.262906 211.1
[M]+ 426.28769142 218.1
[M]- 426.28878858 218.1
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.