CID 50899324

Jtz-951

Structural Information

Molecular Formula
C17H16N4O4
SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O
InChI
InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)
InChIKey
FJYRBJKWDXVHHO-UHFFFAOYSA-N
Compound name
2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

248
Patents

340.11716 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12444 176.3
[M+Na]+ 363.10638 184.4
[M-H]- 339.10988 178.4
[M+NH4]+ 358.15098 186.5
[M+K]+ 379.08032 178.8
[M+H-H2O]+ 323.11442 166.9
[M+HCOO]- 385.11536 195.0
[M+CH3COO]- 399.13101 207.6
[M+Na-2H]- 361.09183 179.8
[M]+ 340.11661 178.0
[M]- 340.11771 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe