CID 25183816

Chembl3706464

Structural Information

Molecular Formula
C21H20N2O5
SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CO
InChI
InChI=1S/C21H20N2O5/c1-14-12-17(13-24)23-20(22-14)28-18(19(25)26)21(27,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18,24,27H,13H2,1H3,(H,25,26)/t18-/m1/s1
InChIKey
YBIPKWXGCZRQDQ-GOSISDBHSA-N
Compound name
(2S)-3-hydroxy-2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.1372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 189.5
[M+Na]+ 403.12642 202.1
[M+NH4]+ 398.17102 193.8
[M+K]+ 419.10036 197.8
[M-H]- 379.12992 191.6
[M+Na-2H]- 401.11187 197.4
[M]+ 380.13665 191.7
[M]- 380.13775 191.7
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