CID 11256664

Roxadustat

Structural Information

Molecular Formula
C19H16N2O5
SMILES
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3
InChI
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKey
YOZBGTLTNGAVFU-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

266
References

1754
Patents

352.10593 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 179.8
[M+Na]+ 375.09515 186.6
[M-H]- 351.09865 183.8
[M+NH4]+ 370.13975 190.3
[M+K]+ 391.06909 182.6
[M+H-H2O]+ 335.10319 170.7
[M+HCOO]- 397.10413 198.0
[M+CH3COO]- 411.11978 212.9
[M+Na-2H]- 373.08060 183.2
[M]+ 352.10538 181.4
[M]- 352.10648 181.4
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