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]+ 427.29552 211.1
[M+Na]+ 449.27746 212.0
[M-H]- 425.28096 218.5
[M+NH4]+ 444.32206 221.1
[M+K]+ 465.25140 210.5
[M+H-H2O]+ 409.28550 200.5
[M+HCOO]- 471.28644 232.5
[M+CH3COO]- 485.30209 241.2
[M+Na-2H]- 447.26291 211.1
[M]+ 426.28769 218.1
[M]- 426.28879 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.