CID 3051174

Brn 2793347

Structural Information

Molecular Formula
C26H37NO6
SMILES
CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC=C(C=C2)O
InChI
InChI=1S/C26H37NO6/c1-6-13-27(19(2)16-20-9-11-22(28)12-10-20)14-7-8-15-33-26(29)21-17-23(30-3)25(32-5)24(18-21)31-4/h9-12,17-19,28H,6-8,13-16H2,1-5H3
InChIKey
KHZZXGBGQOVJAO-UHFFFAOYSA-N
Compound name
4-[1-(4-hydroxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.2621 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.26938 215.4
[M+Na]+ 482.25132 218.0
[M-H]- 458.25482 220.9
[M+NH4]+ 477.29592 223.4
[M+K]+ 498.22526 216.8
[M+H-H2O]+ 442.25936 205.1
[M+HCOO]- 504.26030 234.8
[M+CH3COO]- 518.27595 240.8
[M+Na-2H]- 480.23677 211.4
[M]+ 459.26155 225.3
[M]- 459.26265 225.3
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.