CID 6435646

Alpha-(p-aminophenyl)cinnamic acid 3-tropanyl ester hydrochloride hydrate (4:5)

Structural Information

Molecular Formula
C23H26N2O2
SMILES
CN1C2CCC1CC(C2)OC(=O)/C(=C/C3=CC=CC=C3)/C4=CC=C(C=C4)N
InChI
InChI=1S/C23H26N2O2/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17/h2-10,13,19-21H,11-12,14-15,24H2,1H3/b22-13+
InChIKey
OTXUTZCELMAVAO-LPYMAVHISA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.19943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.20671 189.2
[M+Na]+ 385.18865 192.3
[M-H]- 361.19215 195.3
[M+NH4]+ 380.23325 202.4
[M+K]+ 401.16259 186.5
[M+H-H2O]+ 345.19669 179.9
[M+HCOO]- 407.19763 204.2
[M+CH3COO]- 421.21328 197.2
[M+Na-2H]- 383.17410 187.3
[M]+ 362.19888 184.5
[M]- 362.19998 184.5
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.