CID 114718

Benzoylnorecgonine

Structural Information

Molecular Formula
C15H17NO4
SMILES
C1C[C@@H]2[C@H]([C@H](C[C@H]1N2)OC(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1
InChIKey
CMYJDRSCSOXYHG-QNWHQSFQSA-N
Compound name
(1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

9
Patents

275.11575 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 162.4
[M+Na]+ 298.10497 171.1
[M+NH4]+ 293.14957 169.1
[M+K]+ 314.07891 168.5
[M-H]- 274.10847 162.3
[M+Na-2H]- 296.09042 163.9
[M]+ 275.11520 163.1
[M]- 275.11630 163.1
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