CID 5745698

Bromomorphide

Structural Information

Molecular Formula
C17H18BrNO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)Br
InChI
InChI=1S/C17H18BrNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1
InChIKey
OJHWKGLOJHIELT-ZFDIKFDDSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-bromo-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

347.0521 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.059376 177.1
[M+Na]+ 370.041318 187.1
[M-H]- 346.044824 183.0
[M+NH4]+ 365.085923 198.5
[M+K]+ 386.015258 176.3
[M+H-H2O]+ 330.049360 176.0
[M+HCOO]- 392.050301 185.4
[M+CH3COO]- 406.065951 188.6
[M+Na-2H]- 368.026766 181.9
[M]+ 347.05155142 194.3
[M]- 347.05264858 194.3
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

patents stripe