CID 6446878

1-(3,4,5-trimethoxybenzoyl)-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)piperazine

Structural Information

Molecular Formula
C29H44N2O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)/C)/C)C
InChI
InChI=1S/C29H44N2O4/c1-22(2)10-8-11-23(3)12-9-13-24(4)14-15-30-16-18-31(19-17-30)29(32)25-20-26(33-5)28(35-7)27(21-25)34-6/h10,12,14,20-21H,8-9,11,13,15-19H2,1-7H3/b23-12+,24-14+
InChIKey
DGLHGINNVQBKGC-GKZLBNLFSA-N
Compound name
(3,4,5-trimethoxyphenyl)-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.3301 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.33738 224.8
[M+Na]+ 507.31932 225.5
[M-H]- 483.32282 226.3
[M+NH4]+ 502.36392 229.5
[M+K]+ 523.29326 220.8
[M+H-H2O]+ 467.32736 214.2
[M+HCOO]- 529.32830 234.8
[M+CH3COO]- 543.34395 243.4
[M+Na-2H]- 505.30477 215.3
[M]+ 484.32955 227.7
[M]- 484.33065 227.7
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.