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]+ 401.267276 198.3
[M+Na]+ 423.249218 202.8
[M-H]- 399.252724 202.8
[M+NH4]+ 418.293823 212.1
[M+K]+ 439.223158 193.0
[M+H-H2O]+ 383.257260 191.8
[M+HCOO]- 445.258201 207.1
[M+CH3COO]- 459.273851 219.6
[M+Na-2H]- 421.234666 199.4
[M]+ 400.25945142 193.2
[M]- 400.26054858 193.2
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.