CID 3045117

1-piperazinepropanamide, 4-ethyl-n-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-, dihydrochloride, (4-alpha,4a-beta,9b-beta)-

Structural Information

Molecular Formula
C23H34N3O3
SMILES
CC[N+]1(CCN(CC1)CCC(=O)N)[C@H]2[C@@H]3[C@](CCC2=O)(C4=C(O3)C=CC(=C4)C)C
InChI
InChI=1S/C23H33N3O3/c1-4-26(13-11-25(12-14-26)10-8-20(24)28)21-18(27)7-9-23(3)17-15-16(2)5-6-19(17)29-22(21)23/h5-6,15,21-22H,4,7-14H2,1-3H3,(H-,24,28)/p+1/t21-,22-,23-/m1/s1
InChIKey
CGJIUHLYROLXPM-DNVJHFABSA-O
Compound name
3-[4-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-4-ethylpiperazin-4-ium-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26728 196.8
[M+Na]+ 423.24922 208.0
[M+NH4]+ 418.29382 207.2
[M+K]+ 439.22316 200.4
[M-H]- 399.25272 202.4
[M+Na-2H]- 421.23467 200.8
[M]+ 400.25945 200.4
[M]- 400.26055 200.4
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

No patent data available for this compound.