CID 71461615

2'-hydroxycocaine

Structural Information

Molecular Formula
C17H21NO5
SMILES
CN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3O)C(=O)OC
InChI
InChI=1S/C17H21NO5/c1-18-10-7-8-12(18)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-13(11)19/h3-6,10,12,14-15,19H,7-9H2,1-2H3/t10-,12-,14+,15-/m1/s1
InChIKey
PEISRHQJLATJPJ-WAZAZEMKSA-N
Compound name
methyl (1R,2R,3S,5R)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.14197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.149246 173.3
[M+Na]+ 342.131188 178.8
[M-H]- 318.134694 176.4
[M+NH4]+ 337.175793 189.0
[M+K]+ 358.105128 176.4
[M+H-H2O]+ 302.139230 166.6
[M+HCOO]- 364.140171 187.7
[M+CH3COO]- 378.155821 205.4
[M+Na-2H]- 340.116636 172.3
[M]+ 319.14142142 173.9
[M]- 319.14251858 173.9
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

No patent data available for this compound.