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]+ 388.21184 194.3
[M+Na]+ 410.19378 199.5
[M-H]- 386.19728 202.1
[M+NH4]+ 405.23838 206.3
[M+K]+ 426.16772 199.1
[M+H-H2O]+ 370.20182 184.8
[M+HCOO]- 432.20276 216.6
[M+CH3COO]- 446.21841 229.4
[M+Na-2H]- 408.17923 192.7
[M]+ 387.20401 203.4
[M]- 387.20511 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.