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

1
Patents

473.27774 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.285016 219.9
[M+Na]+ 496.266958 222.5
[M-H]- 472.270464 226.6
[M+NH4]+ 491.311563 228.1
[M+K]+ 512.240898 221.9
[M+H-H2O]+ 456.275000 209.1
[M+HCOO]- 518.275941 240.5
[M+CH3COO]- 532.291591 245.9
[M+Na-2H]- 494.252406 215.8
[M]+ 473.27719142 232.0
[M]- 473.27828858 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