CID 135434236

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

Structural Information

Molecular Formula
C21H20N4O5
SMILES
C1=CC=C(C=C1)CCCNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C21H20N4O5/c26-17-16(20(28)29)24-18(25-19(17)27)14-10-4-5-11-15(14)23-21(30)22-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,26H,6,9,12H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
NKLCLYNMGSWNSQ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(3-phenylpropylcarbamoylamino)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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15065 194.5
[M+Na]+ 431.13259 199.1
[M-H]- 407.13609 198.0
[M+NH4]+ 426.17719 198.9
[M+K]+ 447.10653 193.3
[M+H-H2O]+ 391.14063 183.5
[M+HCOO]- 453.14157 212.0
[M+CH3COO]- 467.15722 222.2
[M+Na-2H]- 429.11804 196.6
[M]+ 408.14282 192.5
[M]- 408.14392 192.5
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.