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 180.1
[M+Na]+ 354.16756 184.4
[M-H]- 330.17106 183.8
[M+NH4]+ 349.21216 195.7
[M+K]+ 370.14150 181.6
[M+H-H2O]+ 314.17560 172.4
[M+HCOO]- 376.17654 195.1
[M+CH3COO]- 390.19219 210.2
[M+Na-2H]- 352.15301 178.7
[M]+ 331.17779 181.3
[M]- 331.17889 181.3
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