CID 6435652

Alpha-(m-isobutylaminophenyl)cinnamic acid 3-tropanyl ester dihydrochloride hydrate

Structural Information

Molecular Formula
C27H34N2O2
SMILES
CC(C)CNC1=CC=CC(=C1)/C(=C\C2=CC=CC=C2)/C(=O)OC3CC4CCC(C3)N4C
InChI
InChI=1S/C27H34N2O2/c1-19(2)18-28-22-11-7-10-21(15-22)26(14-20-8-5-4-6-9-20)27(30)31-25-16-23-12-13-24(17-25)29(23)3/h4-11,14-15,19,23-25,28H,12-13,16-18H2,1-3H3/b26-14+
InChIKey
FGYKUPNASHUFDL-VULFUBBASA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-[3-(2-methylpropylamino)phenyl]-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.26202 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.26930 206.5
[M+Na]+ 441.25124 207.2
[M-H]- 417.25474 212.2
[M+NH4]+ 436.29584 217.4
[M+K]+ 457.22518 201.6
[M+H-H2O]+ 401.25928 196.5
[M+HCOO]- 463.26022 219.6
[M+CH3COO]- 477.27587 231.5
[M+Na-2H]- 439.23669 202.3
[M]+ 418.26147 203.4
[M]- 418.26257 203.4
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.