CID 3064088

F 246

Structural Information

Molecular Formula
C26H34N2O4
SMILES
CC(CCC1=CC2=C(C=C1)OCO2)N3CCN(CC3)C(C)CCC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C26H34N2O4/c1-19(3-5-21-7-9-23-25(15-21)31-17-29-23)27-11-13-28(14-12-27)20(2)4-6-22-8-10-24-26(16-22)32-18-30-24/h7-10,15-16,19-20H,3-6,11-14,17-18H2,1-2H3
InChIKey
IUFLFJNZCUZGLB-UHFFFAOYSA-N
Compound name
1,4-bis[4-(1,3-benzodioxol-5-yl)butan-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.25186 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.259136 209.3
[M+Na]+ 461.241078 211.5
[M-H]- 437.244584 218.6
[M+NH4]+ 456.285683 215.0
[M+K]+ 477.215018 211.3
[M+H-H2O]+ 421.249120 200.8
[M+HCOO]- 483.250061 216.7
[M+CH3COO]- 497.265711 216.0
[M+Na-2H]- 459.226526 204.6
[M]+ 438.25131142 210.4
[M]- 438.25240858 210.4
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.