CID 6435650

Alpha-(p-ethylphenyl)cinnamic acid 3-tropanyl ester hydrochloride hydrate

Structural Information

Molecular Formula
C25H29NO2
SMILES
CCC1=CC=C(C=C1)/C(=C\C2=CC=CC=C2)/C(=O)OC3CC4CCC(C3)N4C
InChI
InChI=1S/C25H29NO2/c1-3-18-9-11-20(12-10-18)24(15-19-7-5-4-6-8-19)25(27)28-23-16-21-13-14-22(17-23)26(21)2/h4-12,15,21-23H,3,13-14,16-17H2,1-2H3/b24-15+
InChIKey
SVGONQICNIHRDR-BUVRLJJBSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.21982 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.22710 195.3
[M+Na]+ 398.20904 198.3
[M-H]- 374.21254 201.5
[M+NH4]+ 393.25364 208.5
[M+K]+ 414.18298 192.3
[M+H-H2O]+ 358.21708 185.7
[M+HCOO]- 420.21802 209.1
[M+CH3COO]- 434.23367 203.1
[M+Na-2H]- 396.19449 192.4
[M]+ 375.21927 192.7
[M]- 375.22037 192.7
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.