CID 9606524

478251-27-3

Structural Information

Molecular Formula
C27H31N9O4
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)CN4CCCC4)OCC5=CC=C(C=C5)C
InChI
InChI=1S/C27H31N9O4/c1-3-38-23-14-20(10-11-22(23)39-17-19-8-6-18(2)7-9-19)15-29-31-27(37)24-21(16-35-12-4-5-13-35)30-34-36(24)26-25(28)32-40-33-26/h6-11,14-15H,3-5,12-13,16-17H2,1-2H3,(H2,28,32)(H,31,37)/b29-15+
InChIKey
VUBNIHIQOGKCRV-WKULSOCRSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2499 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25718 225.0
[M+Na]+ 568.23912 235.5
[M+NH4]+ 563.28372 226.8
[M+K]+ 584.21306 237.2
[M-H]- 544.24262 231.9
[M+Na-2H]- 566.22457 232.2
[M]+ 545.24935 228.0
[M]- 545.25045 228.0
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.