CID 3025634

Brn 4209073

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]+ 369.21728 191.4
[M+Na]+ 391.19922 194.3
[M-H]- 367.20272 195.7
[M+NH4]+ 386.24382 199.3
[M+K]+ 407.17316 189.6
[M+H-H2O]+ 351.20726 180.3
[M+HCOO]- 413.20820 204.5
[M+CH3COO]- 427.22385 215.7
[M+Na-2H]- 389.18467 189.9
[M]+ 368.20945 188.7
[M]- 368.21055 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