CID 53921933

Morphine methylsulfonate

Structural Information

Molecular Formula
C18H21NO5S
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OS(=O)(=O)C)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C18H21NO5S/c1-19-8-7-18-11-4-5-13(20)17(18)23-16-14(24-25(2,21)22)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
InChIKey
ILBGUXQOPBTXLD-DNJOTXNNSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

367
Patents

363.11404 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12132 179.5
[M+Na]+ 386.10326 190.1
[M+NH4]+ 381.14786 189.3
[M+K]+ 402.07720 183.1
[M-H]- 362.10676 180.9
[M+Na-2H]- 384.08871 180.2
[M]+ 363.11349 182.1
[M]- 363.11459 182.1
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