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]+ 341.207106 182.1
[M+Na]+ 363.189048 186.1
[M-H]- 339.192554 182.5
[M+NH4]+ 358.233653 191.4
[M+K]+ 379.162988 183.8
[M+H-H2O]+ 323.197090 172.8
[M+HCOO]- 385.198031 195.3
[M+CH3COO]- 399.213681 208.6
[M+Na-2H]- 361.174496 180.9
[M]+ 340.19928142 183.4
[M]- 340.20037858 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