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

0
Patents

361.1678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17508 182.8
[M+Na]+ 384.15702 188.0
[M-H]- 360.16052 188.5
[M+NH4]+ 379.20162 199.0
[M+K]+ 400.13096 182.9
[M+H-H2O]+ 344.16506 171.8
[M+HCOO]- 406.16600 192.2
[M+CH3COO]- 420.18165 191.2
[M+Na-2H]- 382.14247 186.8
[M]+ 361.16725 181.7
[M]- 361.16835 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.