CID 9906860

A-304121

Structural Information

Molecular Formula
C20H29N3O3
SMILES
C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CC3)N
InChI
InChI=1S/C20H29N3O3/c1-15(21)20(25)23-12-10-22(11-13-23)9-2-14-26-18-7-5-17(6-8-18)19(24)16-3-4-16/h5-8,15-16H,2-4,9-14,21H2,1H3/t15-/m1/s1
InChIKey
KPXVCGPCRXEDLT-OAHLLOKOSA-N
Compound name
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

3
Patents

359.2209 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.22818 188.9
[M+Na]+ 382.21012 192.4
[M-H]- 358.21362 194.3
[M+NH4]+ 377.25472 193.1
[M+K]+ 398.18406 187.7
[M+H-H2O]+ 342.21816 179.0
[M+HCOO]- 404.21910 203.7
[M+CH3COO]- 418.23475 219.8
[M+Na-2H]- 380.19557 186.2
[M]+ 359.22035 188.2
[M]- 359.22145 188.2
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