CID 5467345

Phenoxan

Structural Information

Molecular Formula
C23H25NO4
SMILES
CCC1=C(OC(=C(C1=O)C)OC)C2=COC(=N2)CC/C(=C/C3=CC=CC=C3)/C
InChI
InChI=1S/C23H25NO4/c1-5-18-21(25)16(3)23(26-4)28-22(18)19-14-27-20(24-19)12-11-15(2)13-17-9-7-6-8-10-17/h6-10,13-14H,5,11-12H2,1-4H3/b15-13+
InChIKey
OFVMLCJEDYAOIB-FYWRMAATSA-N
Compound name
5-ethyl-2-methoxy-3-methyl-6-[2-[(E)-3-methyl-4-phenylbut-3-enyl]-1,3-oxazol-4-yl]pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

89
Patents

379.17834 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.18562 193.9
[M+Na]+ 402.16756 202.6
[M-H]- 378.17106 204.4
[M+NH4]+ 397.21216 203.9
[M+K]+ 418.14150 199.8
[M+H-H2O]+ 362.17560 184.8
[M+HCOO]- 424.17654 214.2
[M+CH3COO]- 438.19219 220.5
[M+Na-2H]- 400.15301 193.2
[M]+ 379.17779 201.5
[M]- 379.17889 201.5
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