CID 57358821

Codeine camphorsulfonate

Structural Information

Molecular Formula
C28H35NO6S
SMILES
CC1(C2CC[C@]1(C(=O)C2)CS(=O)(=O)O[C@H]3C=C[C@H]4[C@H]5CC6=C7[C@]4([C@H]3OC7=C(C=C6)OC)CCN5C)C
InChI
InChI=1S/C28H35NO6S/c1-26(2)17-9-10-27(26,22(30)14-17)15-36(31,32)35-21-8-6-18-19-13-16-5-7-20(33-4)24-23(16)28(18,25(21)34-24)11-12-29(19)3/h5-8,17-19,21,25H,9-15H2,1-4H3/t17?,18-,19+,21-,25-,27+,28-/m0/s1
InChIKey
QZLHCRYWKOXQDH-WIQCITINSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

513.2185 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.22578 214.2
[M+Na]+ 536.20772 220.5
[M-H]- 512.21122 219.9
[M+NH4]+ 531.25232 234.5
[M+K]+ 552.18166 217.5
[M+H-H2O]+ 496.21576 209.7
[M+HCOO]- 558.21670 215.1
[M+CH3COO]- 572.23235 221.3
[M+Na-2H]- 534.19317 215.3
[M]+ 513.21795 222.3
[M]- 513.21905 222.3
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.