CID 3061249

Brn 5797528

Structural Information

Molecular Formula
C22H25N4O4
SMILES
CCOC(=O)C1=CC=C(C=C1)CNC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N4O4/c1-3-29-21(27)19-11-9-18(10-12-19)14-23-22(28)24-20-15-26(25-30-20)16(2)13-17-7-5-4-6-8-17/h4-12,15-16H,3,13-14H2,1-2H3,(H-,23,24,25,28)/p+1
InChIKey
XPIMKVQEPHIXTA-UHFFFAOYSA-O
Compound name
ethyl 4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

409.1876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19488 197.1
[M+Na]+ 432.17682 209.5
[M+NH4]+ 427.22142 202.3
[M+K]+ 448.15076 206.9
[M-H]- 408.18032 203.7
[M+Na-2H]- 430.16227 204.5
[M]+ 409.18705 200.7
[M]- 409.18815 200.7
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

patents stripe