CID 135434294

5,6-dihydroxy-2-[3-[(4-isopropylphenyl)carbamoylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H20N4O5
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C21H20N4O5/c1-11(2)12-6-8-14(9-7-12)22-21(30)23-15-5-3-4-13(10-15)18-24-16(20(28)29)17(26)19(27)25-18/h3-11,26H,1-2H3,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
KLVVUMPAENUTCZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15065 195.5
[M+Na]+ 431.13259 200.7
[M-H]- 407.13609 199.5
[M+NH4]+ 426.17719 200.1
[M+K]+ 447.10653 195.8
[M+H-H2O]+ 391.14063 185.0
[M+HCOO]- 453.14157 212.0
[M+CH3COO]- 467.15722 224.6
[M+Na-2H]- 429.11804 195.7
[M]+ 408.14282 193.5
[M]- 408.14392 193.5
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.