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]+ 474.28502 219.2
[M+Na]+ 496.26696 222.5
[M-H]- 472.27046 226.2
[M+NH4]+ 491.31156 227.6
[M+K]+ 512.24090 221.9
[M+H-H2O]+ 456.27500 209.0
[M+HCOO]- 518.27594 239.3
[M+CH3COO]- 532.29159 245.6
[M+Na-2H]- 494.25241 217.6
[M]+ 473.27719 231.5
[M]- 473.27829 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.