CID 13268989

79333-37-2

Structural Information

Molecular Formula
C19H19N3O4
SMILES
C1=CC=C2C(=C1)C=CC=C2C(CCCC3=C(N=C(NC3=O)N)O)C(=O)O
InChI
InChI=1S/C19H19N3O4/c20-19-21-16(23)15(17(24)22-19)10-4-9-14(18(25)26)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,14H,4,9-10H2,(H,25,26)(H4,20,21,22,23,24)
InChIKey
OAAWMZINEDCHGN-UHFFFAOYSA-N
Compound name
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-naphthalen-1-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13754 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 182.7
[M+Na]+ 376.12676 189.1
[M-H]- 352.13026 183.4
[M+NH4]+ 371.17136 190.9
[M+K]+ 392.10070 183.0
[M+H-H2O]+ 336.13480 173.4
[M+HCOO]- 398.13574 197.2
[M+CH3COO]- 412.15139 211.6
[M+Na-2H]- 374.11221 184.6
[M]+ 353.13699 180.7
[M]- 353.13809 180.7
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.