CID 3048978

Brn 0851656

Structural Information

Molecular Formula
C23H30N2O4
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CC3C4=C(CCO3)C(=C(C=C4)OC)OC
InChI
InChI=1S/C23H30N2O4/c1-26-18-6-4-17(5-7-18)25-13-11-24(12-14-25)16-22-19-8-9-21(27-2)23(28-3)20(19)10-15-29-22/h4-9,22H,10-16H2,1-3H3
InChIKey
MGPMEBSYOCJRPL-UHFFFAOYSA-N
Compound name
1-[(5,6-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]+ 399.22783 199.8
[M+Na]+ 421.20977 203.9
[M-H]- 397.21327 206.6
[M+NH4]+ 416.25437 207.0
[M+K]+ 437.18371 200.9
[M+H-H2O]+ 381.21781 187.2
[M+HCOO]- 443.21875 211.6
[M+CH3COO]- 457.23440 207.2
[M+Na-2H]- 419.19522 200.1
[M]+ 398.22000 199.6
[M]- 398.22110 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.