CID 166560

Beloxepin

Structural Information

Molecular Formula
C19H21NO2
SMILES
CC1=C2C(=CC=C1)[C@@H]3CN(CC[C@@]3(C4=CC=CC=C4O2)O)C
InChI
InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m0/s1
InChIKey
RPMDQAYGQBREBS-LPHOPBHVSA-N
Compound name
(2R,7R)-4,16-dimethyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

144
Patents

295.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 168.3
[M+Na]+ 318.14645 176.2
[M-H]- 294.14995 173.8
[M+NH4]+ 313.19105 184.9
[M+K]+ 334.12039 174.9
[M+H-H2O]+ 278.15449 161.5
[M+HCOO]- 340.15543 181.1
[M+CH3COO]- 354.17108 178.7
[M+Na-2H]- 316.13190 175.1
[M]+ 295.15668 164.7
[M]- 295.15778 164.7
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

patents stripe