CID 5493038

47606-53-1

Structural Information

Molecular Formula
C25H27NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](C=C4)OC
InChI
InChI=1S/C25H27NO3/c1-26-13-12-25-18-9-11-21(27-2)24(25)29-23-20(28-15-16-6-4-3-5-7-16)10-8-17(22(23)25)14-19(18)26/h3-11,18-19,21,24H,12-15H2,1-2H3/t18-,19+,21-,24-,25-/m0/s1
InChIKey
FNDOYNKCXMKHPT-ASDQOZNMSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20638 193.2
[M+Na]+ 412.18832 198.7
[M-H]- 388.19182 200.1
[M+NH4]+ 407.23292 209.1
[M+K]+ 428.16226 194.0
[M+H-H2O]+ 372.19636 181.6
[M+HCOO]- 434.19730 203.2
[M+CH3COO]- 448.21295 201.5
[M+Na-2H]- 410.17377 195.6
[M]+ 389.19855 194.6
[M]- 389.19965 194.6
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.