CID 13196304

1-propanone, 3-(4-(2-(4-fluorophenyl)-2-(4-morpholinyl)ethyl)-1-piperazinyl)-1-(4-hydroxyphenyl)-2-methyl-, (z)-2-butenedioate, hydrate (1:2:1)

Structural Information

Molecular Formula
C26H34FN3O3
SMILES
CC(CN1CCN(CC1)CC(C2=CC=C(C=C2)F)N3CCOCC3)C(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C26H34FN3O3/c1-20(26(32)22-4-8-24(31)9-5-22)18-28-10-12-29(13-11-28)19-25(30-14-16-33-17-15-30)21-2-6-23(27)7-3-21/h2-9,20,25,31H,10-19H2,1H3
InChIKey
RAZZYFNQQDIKGG-UHFFFAOYSA-N
Compound name
3-[4-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.25842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.26570 213.3
[M+Na]+ 478.24764 212.4
[M-H]- 454.25114 217.0
[M+NH4]+ 473.29224 213.6
[M+K]+ 494.22158 207.6
[M+H-H2O]+ 438.25568 198.8
[M+HCOO]- 500.25662 217.4
[M+CH3COO]- 514.27227 231.8
[M+Na-2H]- 476.23309 207.9
[M]+ 455.25787 204.5
[M]- 455.25897 204.5
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