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]+ 478.25881 221.4
[M+Na]+ 500.24075 223.6
[M-H]- 476.24425 230.7
[M+NH4]+ 495.28535 228.4
[M+K]+ 516.21469 220.7
[M+H-H2O]+ 460.24879 208.9
[M+HCOO]- 522.24973 243.1
[M+CH3COO]- 536.26538 243.4
[M+Na-2H]- 498.22620 220.2
[M]+ 477.25098 229.8
[M]- 477.25208 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.