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]+ 335.211776 184.3
[M+Na]+ 357.193718 189.5
[M-H]- 333.197224 188.7
[M+NH4]+ 352.238323 198.6
[M+K]+ 373.167658 183.0
[M+H-H2O]+ 317.201760 174.1
[M+HCOO]- 379.202701 198.4
[M+CH3COO]- 393.218351 193.0
[M+Na-2H]- 355.179166 184.4
[M]+ 334.20395142 181.9
[M]- 334.20504858 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.