CID 5744018

87849-05-6

Structural Information

Molecular Formula
C23H28N2O3
SMILES
CC1=CC=C(C=C1)C(CCN2CCCC2)(C3=CC=CC(=N3)/C=C/C(=O)OC)O
InChI
InChI=1S/C23H28N2O3/c1-18-8-10-19(11-9-18)23(27,14-17-25-15-3-4-16-25)21-7-5-6-20(24-21)12-13-22(26)28-2/h5-13,27H,3-4,14-17H2,1-2H3/b13-12+
InChIKey
ZRPSDVVHVWUPEC-OUKQBFOZSA-N
Compound name
methyl (E)-3-[6-[1-hydroxy-1-(4-methylphenyl)-3-pyrrolidin-1-ylpropyl]-2-pyridinyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

380.21 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.217276 195.2
[M+Na]+ 403.199218 198.7
[M-H]- 379.202724 199.9
[M+NH4]+ 398.243823 204.6
[M+K]+ 419.173158 193.3
[M+H-H2O]+ 363.207260 185.2
[M+HCOO]- 425.208201 209.9
[M+CH3COO]- 439.223851 214.8
[M+Na-2H]- 401.184666 194.2
[M]+ 380.20945142 194.1
[M]- 380.21054858 194.1
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

patents stripe