CID 644016

Propylbenzoylecgonine

Structural Information

Molecular Formula
C19H25NO4
SMILES
CCCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKey
VNLZTPINKMHMPX-VVLHAWIVSA-N
Compound name
propyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

331.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 179.2
[M+Na]+ 354.16756 188.6
[M+NH4]+ 349.21216 186.0
[M+K]+ 370.14150 184.7
[M-H]- 330.17106 180.1
[M+Na-2H]- 352.15301 180.7
[M]+ 331.17779 180.4
[M]- 331.17889 180.4
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.