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

53
Patents

347.0521 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05938 177.1
[M+Na]+ 370.04132 187.1
[M-H]- 346.04482 183.0
[M+NH4]+ 365.08592 198.5
[M+K]+ 386.01526 176.3
[M+H-H2O]+ 330.04936 176.0
[M+HCOO]- 392.05030 185.4
[M+CH3COO]- 406.06595 188.6
[M+Na-2H]- 368.02677 181.9
[M]+ 347.05155 194.3
[M]- 347.05265 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