CID 51541

Brn 2794746

Structural Information

Molecular Formula
C26H37NO7
SMILES
CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3
InChIKey
IKRHUEZVUOIRSJ-UHFFFAOYSA-N
Compound name
[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.257 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.26428 217.4
[M+Na]+ 498.24622 218.9
[M-H]- 474.24972 221.5
[M+NH4]+ 493.29082 223.8
[M+K]+ 514.22016 218.5
[M+H-H2O]+ 458.25426 207.3
[M+HCOO]- 520.25520 234.5
[M+CH3COO]- 534.27085 241.6
[M+Na-2H]- 496.23167 212.0
[M]+ 475.25645 226.3
[M]- 475.25755 226.3
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.