CID 5745809

63868-36-0

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3C(=O)C=C4)O)Br
InChI
InChI=1S/C17H16BrNO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11,16,21H,4-6H2,1H3/t9-,11+,16-,17-/m0/s1
InChIKey
VZHSBJMGYUSHHY-ZCFJKREUSA-N
Compound name
(4R,4aR,7aR,12bS)-11-bromo-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

361.03137 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.038646 178.2
[M+Na]+ 384.020588 189.1
[M-H]- 360.024094 184.4
[M+NH4]+ 379.065193 199.2
[M+K]+ 399.994528 178.4
[M+H-H2O]+ 344.028630 177.3
[M+HCOO]- 406.029571 186.7
[M+CH3COO]- 420.045221 189.9
[M+Na-2H]- 382.006036 182.8
[M]+ 361.03082142 196.5
[M]- 361.03191858 196.5
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