CID 505110

3-[[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid

Structural Information

Molecular Formula
C24H20N4O4
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=CC(=C4)C(=O)O
InChI
InChI=1S/C24H20N4O4/c1-15-25-23(27-26-15)21(29)13-22(30)28(20-8-4-7-19(12-20)24(31)32)14-16-9-10-17-5-2-3-6-18(17)11-16/h2-12H,13-14H2,1H3,(H,31,32)(H,25,26,27)
InChIKey
AETUQLQQGAHZQF-UHFFFAOYSA-N
Compound name
3-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.14847 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15575 199.9
[M+Na]+ 451.13769 205.3
[M-H]- 427.14119 205.9
[M+NH4]+ 446.18229 206.0
[M+K]+ 467.11163 200.1
[M+H-H2O]+ 411.14573 188.7
[M+HCOO]- 473.14667 216.6
[M+CH3COO]- 487.16232 228.4
[M+Na-2H]- 449.12314 200.6
[M]+ 428.14792 201.8
[M]- 428.14902 201.8
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.