CID 9645222

478251-02-4

Structural Information

Molecular Formula
C26H20N8O4
SMILES
C/C(=N\NC(=O)C1=C(N=NN1C2=NON=C2N)C3=CC=CC=C3)/C4=CC=C(C=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H20N8O4/c1-16(17-12-14-20(15-13-17)37-26(36)19-10-6-3-7-11-19)28-30-25(35)22-21(18-8-4-2-5-9-18)29-33-34(22)24-23(27)31-38-32-24/h2-15H,1H3,(H2,27,31)(H,30,35)/b28-16+
InChIKey
DSZSUBNWZKILLQ-LQKURTRISA-N
Compound name
[4-[(E)-N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.16074 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16802 212.6
[M+Na]+ 531.14996 218.2
[M-H]- 507.15346 225.8
[M+NH4]+ 526.19456 212.5
[M+K]+ 547.12390 214.0
[M+H-H2O]+ 491.15800 199.1
[M+HCOO]- 553.15894 233.7
[M+CH3COO]- 567.17459 220.0
[M+Na-2H]- 529.13541 213.7
[M]+ 508.16019 215.7
[M]- 508.16129 215.7
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.