CID 11823332

M-hydroxycocaine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
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 182.4
[M+NH4]+ 337.17579 179.4
[M+K]+ 358.10513 180.0
[M-H]- 318.13469 173.3
[M+Na-2H]- 340.11664 174.0
[M]+ 319.14142 174.1
[M]- 319.14252 174.1
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