CID 15605738

84116-46-1

Structural Information

Molecular Formula
C16H15NO4
SMILES
C1CN[C@@H]2CC3=C4[C@@]15[C@]2(C=CC(=O)[C@@H]5OC4=C(C=C3)O)O
InChI
InChI=1S/C16H15NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-4,11,14,17-18,20H,5-7H2/t11-,14+,15+,16-/m1/s1
InChIKey
WJZVCRUPHQAKSZ-IPOQPSJVSA-N
Compound name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

285.1001 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 161.4
[M+Na]+ 308.08932 169.4
[M-H]- 284.09282 162.6
[M+NH4]+ 303.13392 182.2
[M+K]+ 324.06326 164.6
[M+H-H2O]+ 268.09736 154.2
[M+HCOO]- 330.09830 169.4
[M+CH3COO]- 344.11395 171.3
[M+Na-2H]- 306.07477 168.3
[M]+ 285.09955 159.2
[M]- 285.10065 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe