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]+ 426.263896 212.3
[M+Na]+ 448.245838 214.9
[M-H]- 424.249344 222.6
[M+NH4]+ 443.290443 222.1
[M+K]+ 464.219778 215.4
[M+H-H2O]+ 408.253880 205.5
[M+HCOO]- 470.254821 227.7
[M+CH3COO]- 484.270471 233.7
[M+Na-2H]- 446.231286 211.3
[M]+ 425.25607142 220.0
[M]- 425.25716858 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.