CID 3051135

Brn 2682511

Structural Information

Molecular Formula
C29H35NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN(CCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C29H35NO5/c1-32-26-20-25(21-27(33-2)28(26)34-3)29(31)35-19-11-10-17-30(22-24-14-8-5-9-15-24)18-16-23-12-6-4-7-13-23/h4-9,12-15,20-21H,10-11,16-19,22H2,1-3H3
InChIKey
IDMKVMLCRWQDHW-UHFFFAOYSA-N
Compound name
4-[benzyl(2-phenylethyl)amino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.25153 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.258806 221.4
[M+Na]+ 500.240748 223.6
[M-H]- 476.244254 230.7
[M+NH4]+ 495.285353 228.4
[M+K]+ 516.214688 220.7
[M+H-H2O]+ 460.248790 208.9
[M+HCOO]- 522.249731 243.1
[M+CH3COO]- 536.265381 243.4
[M+Na-2H]- 498.226196 220.2
[M]+ 477.25098142 229.8
[M]- 477.25207858 229.8
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.