CID 3025634

104688-41-7

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CN1CCN(CC1)C(=O)CCC(C2=CC=CC=C2)C3=C(C=CC(=C3)OC)O
InChI
InChI=1S/C22H28N2O3/c1-23-12-14-24(15-13-23)22(26)11-9-19(17-6-4-3-5-7-17)20-16-18(27-2)8-10-21(20)25/h3-8,10,16,19,25H,9,11-15H2,1-2H3
InChIKey
WBGKSOGUMQKYCN-UHFFFAOYSA-N
Compound name
4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

368.21 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 191.4
[M+Na]+ 391.199218 194.3
[M-H]- 367.202724 195.7
[M+NH4]+ 386.243823 199.3
[M+K]+ 407.173158 189.6
[M+H-H2O]+ 351.207260 180.3
[M+HCOO]- 413.208201 204.5
[M+CH3COO]- 427.223851 215.7
[M+Na-2H]- 389.184666 189.9
[M]+ 368.20945142 188.7
[M]- 368.21054858 188.7
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

patents stripe