CID 3044402

Crl 40156

Structural Information

Molecular Formula
C24H30N2O6
SMILES
COC1=CC(=C(C(=C1)OC)C(=O)CN2CCN(CC2)CC3COC4=CC=CC=C4O3)OC
InChI
InChI=1S/C24H30N2O6/c1-28-17-12-22(29-2)24(23(13-17)30-3)19(27)15-26-10-8-25(9-11-26)14-18-16-31-20-6-4-5-7-21(20)32-18/h4-7,12-13,18H,8-11,14-16H2,1-3H3
InChIKey
ZMGQPJVHBOXUQY-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1-(2,4,6-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

442.2104 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.217676 208.9
[M+Na]+ 465.199618 212.3
[M-H]- 441.203124 216.4
[M+NH4]+ 460.244223 212.6
[M+K]+ 481.173558 211.6
[M+H-H2O]+ 425.207660 196.2
[M+HCOO]- 487.208601 218.9
[M+CH3COO]- 501.224251 232.0
[M+Na-2H]- 463.185066 208.5
[M]+ 442.20985142 211.3
[M]- 442.21094858 211.3
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.