CID 137331189

Neomorphine

Structural Information

Molecular Formula
C17H19NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,13,16,19-20H,5-8H2,1H3/t11-,13+,16+,17+/m1/s1
InChIKey
DDLQMRQOVJKVNB-DTJGQCLQSA-N
Compound name
(4R,7S,7aR,12bS)-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.1365 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 164.0
[M+Na]+ 308.12572 171.3
[M-H]- 284.12922 166.3
[M+NH4]+ 303.17032 183.9
[M+K]+ 324.09966 167.0
[M+H-H2O]+ 268.13376 156.5
[M+HCOO]- 330.13470 172.7
[M+CH3COO]- 344.15035 174.0
[M+Na-2H]- 306.11117 168.6
[M]+ 285.13595 162.7
[M]- 285.13705 162.7
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

patents stripe