CID 3051157

Brn 2679221

Structural Information

Molecular Formula
C27H39NO5
SMILES
CCN(CCCC(C(C)C)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=CC=C2
InChI
InChI=1S/C27H39NO5/c1-7-28(17-15-21-12-9-8-10-13-21)16-11-14-23(20(2)3)33-27(29)22-18-24(30-4)26(32-6)25(19-22)31-5/h8-10,12-13,18-20,23H,7,11,14-17H2,1-6H3
InChIKey
IHNFGRQSTRNQDI-UHFFFAOYSA-N
Compound name
[6-[ethyl(2-phenylethyl)amino]-2-methylhexan-3-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.28284 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.29012 217.7
[M+Na]+ 480.27206 219.4
[M-H]- 456.27556 224.1
[M+NH4]+ 475.31666 226.3
[M+K]+ 496.24600 218.4
[M+H-H2O]+ 440.28010 207.2
[M+HCOO]- 502.28104 237.2
[M+CH3COO]- 516.29669 243.4
[M+Na-2H]- 478.25751 212.9
[M]+ 457.28229 227.4
[M]- 457.28339 227.4
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.