CID 56842092

Einecs 229-973-1

Structural Information

Molecular Formula
C16H15NO3
SMILES
C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=CC(=O)[C@@H]5OC4=C(C=C3)O
InChI
InChI=1S/C16H15NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,15,17-18H,5-7H2/t9-,10+,15-,16-/m0/s1
InChIKey
GXIMGPIITFBWRH-UIHHKEIPSA-N
Compound name
(4R,4aR,7aR,12bS)-9-hydroxy-2,3,4,4a,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.1052 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.112476 157.5
[M+Na]+ 292.094418 164.8
[M-H]- 268.097924 159.7
[M+NH4]+ 287.139023 177.7
[M+K]+ 308.068358 160.0
[M+H-H2O]+ 252.102460 150.0
[M+HCOO]- 314.103401 166.9
[M+CH3COO]- 328.119051 167.8
[M+Na-2H]- 290.079866 163.4
[M]+ 269.10465142 154.8
[M]- 269.10574858 154.8
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