CID 3053552

1-((3,4-dihydro-6,7-dimethoxy-1h-2-benzopyran-1-yl)methyl)-4-(4-methoxyphenyl)piperazine 2hcl

Structural Information

Molecular Formula
C23H30N2O4
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CC3C4=CC(=C(C=C4CCO3)OC)OC
InChI
InChI=1S/C23H30N2O4/c1-26-19-6-4-18(5-7-19)25-11-9-24(10-12-25)16-23-20-15-22(28-3)21(27-2)14-17(20)8-13-29-23/h4-7,14-15,23H,8-13,16H2,1-3H3
InChIKey
OCDVSBZDSOTGGH-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-(4-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.22055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.227826 199.8
[M+Na]+ 421.209768 203.9
[M-H]- 397.213274 206.6
[M+NH4]+ 416.254373 207.0
[M+K]+ 437.183708 200.9
[M+H-H2O]+ 381.217810 187.2
[M+HCOO]- 443.218751 211.6
[M+CH3COO]- 457.234401 207.2
[M+Na-2H]- 419.195216 200.1
[M]+ 398.22000142 199.6
[M]- 398.22109858 199.6
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.