CID 134985

Skf-100330a

Structural Information

Molecular Formula
C22H23NO2
SMILES
C1CN(CC(=C1)C(=O)O)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)
InChIKey
NNHFTYXKYCVPFN-UHFFFAOYSA-N
Compound name
1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

109
Patents

333.17288 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.18016 181.9
[M+Na]+ 356.16210 184.4
[M-H]- 332.16560 187.1
[M+NH4]+ 351.20670 192.1
[M+K]+ 372.13604 178.3
[M+H-H2O]+ 316.17014 171.6
[M+HCOO]- 378.17108 197.8
[M+CH3COO]- 392.18673 207.4
[M+Na-2H]- 354.14755 182.6
[M]+ 333.17233 177.1
[M]- 333.17343 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe