CID 135434354

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

Structural Information

Molecular Formula
C21H18N4O5
SMILES
C1C(C1NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H18N4O5/c26-17-16(20(28)29)24-18(25-19(17)27)12-7-4-8-13(9-12)22-21(30)23-15-10-14(15)11-5-2-1-3-6-11/h1-9,14-15,26H,10H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
QVCCJQMPSCCIKC-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenylcyclopropyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12772 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13500 189.7
[M+Na]+ 429.11694 197.2
[M-H]- 405.12044 197.1
[M+NH4]+ 424.16154 190.3
[M+K]+ 445.09088 189.7
[M+H-H2O]+ 389.12498 180.4
[M+HCOO]- 451.12592 208.3
[M+CH3COO]- 465.14157 223.8
[M+Na-2H]- 427.10239 191.8
[M]+ 406.12717 189.8
[M]- 406.12827 189.8
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.