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 179.0
[M+Na]+ 345.19372 182.8
[M-H]- 321.19722 183.0
[M+NH4]+ 340.23832 190.7
[M+K]+ 361.16766 180.0
[M+H-H2O]+ 305.20176 169.8
[M+HCOO]- 367.20270 190.6
[M+CH3COO]- 381.21835 186.6
[M+Na-2H]- 343.17917 182.2
[M]+ 322.20395 171.1
[M]- 322.20505 171.1
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.