CID 3051214

Brn 2793785

Structural Information

Molecular Formula
C27H39NO6
SMILES
CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC=C(C=C2)OC
InChI
InChI=1S/C27H39NO6/c1-7-14-28(20(2)17-21-10-12-23(30-3)13-11-21)15-8-9-16-34-27(29)22-18-24(31-4)26(33-6)25(19-22)32-5/h10-13,18-20H,7-9,14-17H2,1-6H3
InChIKey
JMAPTGAZTKXNTM-UHFFFAOYSA-N
Compound name
4-[1-(4-methoxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.27774 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.28502 219.9
[M+Na]+ 496.26696 222.5
[M-H]- 472.27046 226.6
[M+NH4]+ 491.31156 228.1
[M+K]+ 512.24090 221.9
[M+H-H2O]+ 456.27500 209.1
[M+HCOO]- 518.27594 240.5
[M+CH3COO]- 532.29159 245.9
[M+Na-2H]- 494.25241 215.8
[M]+ 473.27719 232.0
[M]- 473.27829 232.0
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

patents stripe