CID 3045204

2-(beta-hydroxyphenethyl)-1,2,3,4,6,7,12,12a-octahydropyrazino(2,1-b)(3)benzazepine difumarate

Structural Information

Molecular Formula
C21H26N2O
SMILES
C1CN2CCN(CC2C(C3=CC=CC=C31)C4=CC=CC=C4)CCO
InChI
InChI=1S/C21H26N2O/c24-15-14-22-12-13-23-11-10-17-6-4-5-9-19(17)21(20(23)16-22)18-7-2-1-3-8-18/h1-9,20-21,24H,10-16H2
InChIKey
RMUQXUMNGOAGPB-UHFFFAOYSA-N
Compound name
2-(12-phenyl-3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21178 180.9
[M+Na]+ 345.19372 192.8
[M+NH4]+ 340.23832 189.0
[M+K]+ 361.16766 185.1
[M-H]- 321.19722 185.1
[M+Na-2H]- 343.17917 186.5
[M]+ 322.20395 183.9
[M]- 322.20505 183.9
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.