CID 5745693

Bromocodide

Structural Information

Molecular Formula
C18H20BrNO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)Br
InChI
InChI=1S/C18H20BrNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3-6,11-13,17H,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1
InChIKey
HUJIUABKBDAGKG-AFSSITGASA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

361.06775 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07503 182.2
[M+Na]+ 384.05697 185.6
[M+NH4]+ 379.10157 189.9
[M+K]+ 400.03091 183.5
[M-H]- 360.06047 184.5
[M+Na-2H]- 382.04242 180.7
[M]+ 361.06720 182.4
[M]- 361.06830 182.4
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