CID 53312127

Sar247799

Structural Information

Molecular Formula
C21H16ClN3O5
SMILES
CC1=CC(=CC(=C1OCC(=O)O)C)C2=NC3=CN=C(N=C3O2)OC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H16ClN3O5/c1-11-6-13(7-12(2)18(11)28-10-17(26)27)19-24-16-9-23-21(25-20(16)30-19)29-15-5-3-4-14(22)8-15/h3-9H,10H2,1-2H3,(H,26,27)
InChIKey
WRBZNIUFAKIIQG-UHFFFAOYSA-N
Compound name
2-[4-[5-(3-chlorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

425.07785 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08513 197.6
[M+Na]+ 448.06707 209.3
[M-H]- 424.07057 205.4
[M+NH4]+ 443.11167 205.1
[M+K]+ 464.04101 204.4
[M+H-H2O]+ 408.07511 187.1
[M+HCOO]- 470.07605 211.4
[M+CH3COO]- 484.09170 207.8
[M+Na-2H]- 446.05252 199.5
[M]+ 425.07730 207.8
[M]- 425.07840 207.8
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