CID 3051203

Dtxsid20217678

Structural Information

Molecular Formula
C27H39NO6
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)(C)CC2=CC=CC=C2OC
InChI
InChI=1S/C27H39NO6/c1-8-28(27(2,3)19-20-13-9-10-14-22(20)30-4)15-11-12-16-34-26(29)21-17-23(31-5)25(33-7)24(18-21)32-6/h9-10,13-14,17-18H,8,11-12,15-16,19H2,1-7H3
InChIKey
KQOZTRCRNURWBC-UHFFFAOYSA-N
Compound name
4-[ethyl-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.27774 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.285016 219.2
[M+Na]+ 496.266958 222.5
[M-H]- 472.270464 226.2
[M+NH4]+ 491.311563 227.6
[M+K]+ 512.240898 221.9
[M+H-H2O]+ 456.275000 209.0
[M+HCOO]- 518.275941 239.3
[M+CH3COO]- 532.291591 245.6
[M+Na-2H]- 494.252406 217.6
[M]+ 473.27719142 231.5
[M]- 473.27828858 231.5
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.