CID 3049533

3-(4-((2,3,4-trimethoxyphenyl)methyl)-1-piperazinyl)-1,2-propanediol dihydrochloride

Structural Information

Molecular Formula
C17H28N2O5
SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)CC(CO)O)OC)OC
InChI
InChI=1S/C17H28N2O5/c1-22-15-5-4-13(16(23-2)17(15)24-3)10-18-6-8-19(9-7-18)11-14(21)12-20/h4-5,14,20-21H,6-12H2,1-3H3
InChIKey
QNWRCTLXRMDZRZ-UHFFFAOYSA-N
Compound name
3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.19983 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20711 182.1
[M+Na]+ 363.18905 186.1
[M-H]- 339.19255 182.5
[M+NH4]+ 358.23365 191.4
[M+K]+ 379.16299 183.8
[M+H-H2O]+ 323.19709 172.8
[M+HCOO]- 385.19803 195.3
[M+CH3COO]- 399.21368 208.6
[M+Na-2H]- 361.17450 180.9
[M]+ 340.19928 183.4
[M]- 340.20038 183.4
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

patents stripe