CID 20836287

93962-64-2

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₃

SMILES

CC1=CC=C(C=C1)C(CCN2CCCC2)(C3=CC=CC(=N3)/C=C/C(=O)O)O

InChI

InChI=1S/C22H26N2O3/c1-17-7-9-18(10-8-17)22(27,13-16-24-14-2-3-15-24)20-6-4-5-19(23-20)11-12-21(25)26/h4-12,27H,2-3,13-16H2,1H3,(H,25,26)/b12-11+

InChIKey

KBOVTNPKTWUFRD-VAWYXSNFSA-N

Compound name

(E)-3-[6-[1-hydroxy-1-(4-methylphenyl)-3-pyrrolidin-1-ylpropyl]-2-pyridinyl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 366.19434 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.201616	190.5
[M+Na]+	389.183558	193.9
[M-H]-	365.187064	194.1
[M+NH4]+	384.228163	199.7
[M+K]+	405.157498	187.9
[M+H-H2O]+	349.191600	181.0
[M+HCOO]-	411.192541	204.1
[M+CH3COO]-	425.208191	210.2
[M+Na-2H]-	387.169006	189.7
[M]+	366.19379142	187.4
[M]-	366.19488858	187.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe