CID 5484454

Tetrahydropseudocodeine

Structural Information

Molecular Formula
C18H25NO3
SMILES
CN1CC[C@]23CCC[C@@H]([C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)O
InChI
InChI=1S/C18H25NO3/c1-19-9-8-18-7-3-4-13(20)16(18)12(19)10-11-5-6-14(22-2)17(21)15(11)18/h5-6,12-13,16,20-21H,3-4,7-10H2,1-2H3/t12-,13+,16-,18+/m1/s1
InChIKey
GIIFOXPATIOXSA-RGFKIIKPSA-N
Compound name
(1R,9R,10R,11S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.190716 172.9
[M+Na]+ 326.172658 178.6
[M-H]- 302.176164 174.3
[M+NH4]+ 321.217263 190.1
[M+K]+ 342.146598 173.8
[M+H-H2O]+ 286.180700 164.7
[M+HCOO]- 348.181641 181.6
[M+CH3COO]- 362.197291 181.5
[M+Na-2H]- 324.158106 175.8
[M]+ 303.18289142 168.0
[M]- 303.18398858 168.0
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.