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]+ 381.144476 188.6
[M+Na]+ 403.126418 192.9
[M-H]- 379.129924 191.5
[M+NH4]+ 398.171023 194.3
[M+K]+ 419.100358 188.5
[M+H-H2O]+ 363.134460 178.4
[M+HCOO]- 425.135401 202.0
[M+CH3COO]- 439.151051 211.5
[M+Na-2H]- 401.111866 191.8
[M]+ 380.13665142 188.1
[M]- 380.13774858 188.1
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