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 220.4
[M+Na]+ 568.23912 225.2
[M-H]- 544.24262 232.7
[M+NH4]+ 563.28372 220.3
[M+K]+ 584.21306 221.2
[M+H-H2O]+ 528.24716 207.4
[M+HCOO]- 590.24810 239.9
[M+CH3COO]- 604.26375 227.0
[M+Na-2H]- 566.22457 216.8
[M]+ 545.24935 225.4
[M]- 545.25045 225.4
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.