CID 135541355

Schembl13754952

Structural Information

Molecular Formula
C22H20N2O3
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C(=C(/C(=O)O)\O)/CC3=CC=CC=C3
InChI
InChI=1S/C22H20N2O3/c25-21(22(26)27)19(13-17-9-5-2-6-10-17)20-14-18(23-15-24-20)12-11-16-7-3-1-4-8-16/h1-10,14-15,25H,11-13H2,(H,26,27)/b21-19-
InChIKey
AHWLYCSMLPCWDY-VZCXRCSSSA-N
Compound name
(Z)-2-hydroxy-4-phenyl-3-[6-(2-phenylethyl)pyrimidin-4-yl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.1474 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15468 186.5
[M+Na]+ 383.13662 190.1
[M-H]- 359.14012 189.9
[M+NH4]+ 378.18122 193.4
[M+K]+ 399.11056 183.8
[M+H-H2O]+ 343.14466 175.6
[M+HCOO]- 405.14560 201.5
[M+CH3COO]- 419.16125 210.1
[M+Na-2H]- 381.12207 188.0
[M]+ 360.14685 184.0
[M]- 360.14795 184.0
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