CID 3044398

Crl 40146

Structural Information

Molecular Formula
C23H30N2O5
SMILES
COC1=CC(=CC(=C1)OCCN2CCN(CC2)CC3COC4=CC=CC=C4O3)OC
InChI
InChI=1S/C23H30N2O5/c1-26-18-13-19(27-2)15-20(14-18)28-12-11-24-7-9-25(10-8-24)16-21-17-29-22-5-3-4-6-23(22)30-21/h3-6,13-15,21H,7-12,16-17H2,1-2H3
InChIKey
ZOVCXJLTUHGUSH-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(3,5-dimethoxyphenoxy)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.21548 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.222756 202.4
[M+Na]+ 437.204698 205.6
[M-H]- 413.208204 209.5
[M+NH4]+ 432.249303 207.2
[M+K]+ 453.178638 204.2
[M+H-H2O]+ 397.212740 189.5
[M+HCOO]- 459.213681 213.4
[M+CH3COO]- 473.229331 209.3
[M+Na-2H]- 435.190146 204.0
[M]+ 414.21493142 203.7
[M]- 414.21602858 203.7
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.