CID 5362456

Desomorphine

Structural Information

Molecular Formula
C17H21NO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3CCC4
InChI
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1
InChIKey
LNNWVNGFPYWNQE-GMIGKAJZSA-N
Compound name
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

34
References

25695
Patents

271.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 161.4
[M+Na]+ 294.14645 167.4
[M-H]- 270.14995 164.2
[M+NH4]+ 289.19105 182.2
[M+K]+ 310.12039 163.1
[M+H-H2O]+ 254.15449 153.2
[M+HCOO]- 316.15543 170.1
[M+CH3COO]- 330.17108 171.3
[M+Na-2H]- 292.13190 165.6
[M]+ 271.15668 158.3
[M]- 271.15778 158.3
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