CID 5745685

63690-29-9

Structural Information

Molecular Formula
C23H23NO3
SMILES
COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)C=C[C@@H]5OC6=CC=CC=C6)C=C1
InChI
InChI=1S/C23H23NO3/c1-25-18-8-7-14-13-16-21-17(26-15-5-3-2-4-6-15)9-10-19-23(21,11-12-24-16)20(14)22(18)27-19/h2-10,16-17,19,21,24H,11-13H2,1H3/t16-,17+,19+,21-,23-/m1/s1
InChIKey
WYMOXBLFJMLCOZ-XOBZDJIOSA-N
Compound name
(4R,4aR,5S,7aS,12bS)-9-methoxy-5-phenoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

361.1678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.175076 182.8
[M+Na]+ 384.157018 188.0
[M-H]- 360.160524 188.5
[M+NH4]+ 379.201623 199.0
[M+K]+ 400.130958 182.9
[M+H-H2O]+ 344.165060 171.8
[M+HCOO]- 406.166001 192.2
[M+CH3COO]- 420.181651 191.2
[M+Na-2H]- 382.142466 186.8
[M]+ 361.16725142 181.7
[M]- 361.16834858 181.7
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

No patent data available for this compound.