CID 46781189

172430-45-4

Structural Information

Molecular Formula
C23H31N3O4
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O)O
InChI
InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)
InChIKey
JQTKNELUBGGUKI-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

413.23145 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 201.6
[M+Na]+ 436.22067 203.4
[M-H]- 412.22417 204.7
[M+NH4]+ 431.26527 206.9
[M+K]+ 452.19461 198.7
[M+H-H2O]+ 396.22871 190.5
[M+HCOO]- 458.22965 214.1
[M+CH3COO]- 472.24530 225.1
[M+Na-2H]- 434.20612 199.4
[M]+ 413.23090 198.7
[M]- 413.23200 198.7
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.