CID 100922

2-phenylbutyl 2-(dimethylamino)-3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C22H29NO5
SMILES
CCC(COC(=O)C1=CC(=C(C(=C1N(C)C)OC)OC)OC)C2=CC=CC=C2
InChI
InChI=1S/C22H29NO5/c1-7-15(16-11-9-8-10-12-16)14-28-22(24)17-13-18(25-4)20(26-5)21(27-6)19(17)23(2)3/h8-13,15H,7,14H2,1-6H3
InChIKey
XRINAHRTJYGJSX-UHFFFAOYSA-N
Compound name
2-phenylbutyl 2-(dimethylamino)-3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.20456 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.211836 194.3
[M+Na]+ 410.193778 199.5
[M-H]- 386.197284 202.1
[M+NH4]+ 405.238383 206.3
[M+K]+ 426.167718 199.1
[M+H-H2O]+ 370.201820 184.8
[M+HCOO]- 432.202761 216.6
[M+CH3COO]- 446.218411 229.4
[M+Na-2H]- 408.179226 192.7
[M]+ 387.20401142 203.4
[M]- 387.20510858 203.4
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.