CID 505050

2-methyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid

Structural Information

Molecular Formula
C26H21N3O4
SMILES
CC1=C(C=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4)C(=O)O
InChI
InChI=1S/C26H21N3O4/c1-17-7-10-21(14-22(17)26(32)33)29(24(31)15-23(30)25-27-11-4-12-28-25)16-18-8-9-19-5-2-3-6-20(19)13-18/h2-14H,15-16H2,1H3,(H,32,33)
InChIKey
PBFGZQGDUZEENW-UHFFFAOYSA-N
Compound name
2-methyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16048 204.8
[M+Na]+ 462.14242 209.0
[M-H]- 438.14592 212.0
[M+NH4]+ 457.18702 210.3
[M+K]+ 478.11636 204.3
[M+H-H2O]+ 422.15046 192.4
[M+HCOO]- 484.15140 221.2
[M+CH3COO]- 498.16705 234.2
[M+Na-2H]- 460.12787 206.6
[M]+ 439.15265 206.1
[M]- 439.15375 206.1
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.