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

literature stripe

Patent stripe

patents stripe