CID 5492830

5121-66-4

Structural Information

Molecular Formula
C18H21NO2
SMILES
CN1CC[C@]23[C@@H]4CC=C[C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4
InChI
InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3-4,6-7,12-13,15H,5,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1
InChIKey
CYNZTGLNKBWNHM-SCGCMHLBSA-N
Compound name
(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-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

1
References

69
Patents

283.15723 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 166.0
[M+Na]+ 306.14645 179.4
[M+NH4]+ 301.19105 178.5
[M+K]+ 322.12039 171.1
[M-H]- 282.14995 170.6
[M+Na-2H]- 304.13190 168.6
[M]+ 283.15668 169.6
[M]- 283.15778 169.6
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