CID 3044387

1,3-benzodioxole, (3-(diethylaminopropyl)pentamethylene)bis-, citrate

Structural Information

Molecular Formula
C26H35NO4
SMILES
CCN(CC)CCCC(CCC1=CC2=C(C=C1)OCO2)CCC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C26H35NO4/c1-3-27(4-2)15-5-6-20(7-9-21-11-13-23-25(16-21)30-18-28-23)8-10-22-12-14-24-26(17-22)31-19-29-24/h11-14,16-17,20H,3-10,15,18-19H2,1-2H3
InChIKey
XDKXZKCVCZBRJF-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-N,N-diethylhexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.25662 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26390 212.3
[M+Na]+ 448.24584 214.9
[M-H]- 424.24934 222.6
[M+NH4]+ 443.29044 222.1
[M+K]+ 464.21978 215.4
[M+H-H2O]+ 408.25388 205.5
[M+HCOO]- 470.25482 227.7
[M+CH3COO]- 484.27047 233.7
[M+Na-2H]- 446.23129 211.3
[M]+ 425.25607 220.0
[M]- 425.25717 220.0
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

No patent data available for this compound.