CID 3046356

1h-pyrido(4,3-b)indole, 2,3,4,4a-alpha,5,9b-alpha-hexahydro-2-phenethyl-5-propionyl-

Structural Information

Molecular Formula
C22H26N2O
SMILES
CCC(=O)N1[C@@H]2CCN(C[C@@H]2C3=CC=CC=C31)CCC4=CC=CC=C4
InChI
InChI=1S/C22H26N2O/c1-2-22(25)24-20-11-7-6-10-18(20)19-16-23(15-13-21(19)24)14-12-17-8-4-3-5-9-17/h3-11,19,21H,2,12-16H2,1H3/t19-,21-/m1/s1
InChIKey
KIEDKQOTIJJPES-TZIWHRDSSA-N
Compound name
1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.2045 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21178 184.3
[M+Na]+ 357.19372 189.5
[M-H]- 333.19722 188.7
[M+NH4]+ 352.23832 198.6
[M+K]+ 373.16766 183.0
[M+H-H2O]+ 317.20176 174.1
[M+HCOO]- 379.20270 198.4
[M+CH3COO]- 393.21835 193.0
[M+Na-2H]- 355.17917 184.4
[M]+ 334.20395 181.9
[M]- 334.20505 181.9
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

No patent data available for this compound.