CID 72026

Epsiprantel

Structural Information

Molecular Formula
C20H26N2O2
SMILES
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCCN3C(=O)C2
InChI
InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
InChIKey
LGUDKOQUWIHXOV-UHFFFAOYSA-N
Compound name
2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

4031
Patents

326.19943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 177.8
[M+Na]+ 349.18865 179.7
[M-H]- 325.19215 182.2
[M+NH4]+ 344.23325 189.4
[M+K]+ 365.16259 178.1
[M+H-H2O]+ 309.19669 168.3
[M+HCOO]- 371.19763 186.6
[M+CH3COO]- 385.21328 184.8
[M+Na-2H]- 347.17410 178.1
[M]+ 326.19888 166.6
[M]- 326.19998 166.6
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