CID 5486608

Gamma-isomorphine

Structural Information

Molecular Formula
C17H19NO3
SMILES
CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11+,13+,15-,17-/m1/s1
InChIKey
NJMOXXXFTFWKLU-ZKRLBSCHSA-N
Compound name
(4R,4aR,5S,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1365 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.143776 164.0
[M+Na]+ 308.125718 171.3
[M-H]- 284.129224 166.3
[M+NH4]+ 303.170323 183.9
[M+K]+ 324.099658 167.0
[M+H-H2O]+ 268.133760 156.5
[M+HCOO]- 330.134701 172.7
[M+CH3COO]- 344.150351 174.0
[M+Na-2H]- 306.111166 168.6
[M]+ 285.13595142 162.7
[M]- 285.13704858 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

No patent data available for this compound.