CID 6434992

Alpha(p-acetoxyphenyl)cinnamic acid 3-tropanyl ester hydrochloride

Structural Information

Molecular Formula
C25H27NO4
SMILES
CC(=O)OC1=CC=C(C=C1)/C(=C\C2=CC=CC=C2)/C(=O)OC3CC4CCC(C3)N4C
InChI
InChI=1S/C25H27NO4/c1-17(27)29-22-12-8-19(9-13-22)24(14-18-6-4-3-5-7-18)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-14,20-21,23H,10-11,15-16H2,1-2H3/b24-14+
InChIKey
DUYXXGDGTOQMEH-ZVHZXABRSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-acetyloxyphenyl)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.194 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 199.6
[M+Na]+ 428.18322 202.2
[M-H]- 404.18672 205.9
[M+NH4]+ 423.22782 211.2
[M+K]+ 444.15716 197.8
[M+H-H2O]+ 388.19126 190.1
[M+HCOO]- 450.19220 212.9
[M+CH3COO]- 464.20785 223.5
[M+Na-2H]- 426.16867 196.0
[M]+ 405.19345 198.5
[M]- 405.19455 198.5
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.