CID 135434264

5,6-dihydroxy-2-[2-(tetralin-1-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H20N4O5
SMILES
C1CC(C2=CC=CC=C2C1)NC(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H20N4O5/c27-18-17(21(29)30)25-19(26-20(18)28)14-9-3-4-10-16(14)24-22(31)23-15-11-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-10,15,27H,5,7,11H2,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
XPNRWBZLLXVGTK-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14337 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15065 195.3
[M+Na]+ 443.13259 199.6
[M-H]- 419.13609 199.3
[M+NH4]+ 438.17719 200.0
[M+K]+ 459.10653 193.9
[M+H-H2O]+ 403.14063 184.5
[M+HCOO]- 465.14157 209.1
[M+CH3COO]- 479.15722 225.6
[M+Na-2H]- 441.11804 197.8
[M]+ 420.14282 190.4
[M]- 420.14392 190.4
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

No patent data available for this compound.