CID 10687097

4'-hydroxycocaine

Structural Information

Molecular Formula
C17H21NO5
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)O)C(=O)OC
InChI
InChI=1S/C17H21NO5/c1-18-11-5-8-13(18)15(17(21)22-2)14(9-11)23-16(20)10-3-6-12(19)7-4-10/h3-4,6-7,11,13-15,19H,5,8-9H2,1-2H3/t11-,13+,14-,15+/m0/s1
InChIKey
RDFDJKYDYAUNDB-PMOUVXMZSA-N
Compound name
methyl (1R,2R,3S,5S)-3-(4-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

319.14197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 173.3
[M+Na]+ 342.13119 178.8
[M-H]- 318.13469 176.4
[M+NH4]+ 337.17579 189.0
[M+K]+ 358.10513 176.4
[M+H-H2O]+ 302.13923 166.6
[M+HCOO]- 364.14017 187.7
[M+CH3COO]- 378.15582 205.4
[M+Na-2H]- 340.11664 172.3
[M]+ 319.14142 173.9
[M]- 319.14252 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.