CID 3051175

Brn 2792657

Structural Information

Molecular Formula
C25H35NO6
SMILES
CCCN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC=C(C=C2)O
InChI
InChI=1S/C25H35NO6/c1-6-12-26(18(2)15-19-8-10-21(27)11-9-19)13-7-14-32-25(28)20-16-22(29-3)24(31-5)23(17-20)30-4/h8-11,16-18,27H,6-7,12-15H2,1-5H3
InChIKey
BZUDNTXYLUOMSE-UHFFFAOYSA-N
Compound name
3-[1-(4-hydroxyphenyl)propan-2-yl-propylamino]propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.24643 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.253706 210.9
[M+Na]+ 468.235648 213.9
[M-H]- 444.239154 216.6
[M+NH4]+ 463.280253 219.5
[M+K]+ 484.209588 212.9
[M+H-H2O]+ 428.243690 200.8
[M+HCOO]- 490.244631 230.7
[M+CH3COO]- 504.260281 237.9
[M+Na-2H]- 466.221096 207.4
[M]+ 445.24588142 220.5
[M]- 445.24697858 220.5
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.