CID 101936038

Peroxysimulenoline

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)OO
InChI
InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+
InChIKey
SAIWHEDPKCDURN-YRNVUSSQSA-N
Compound name
2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.169996 182.0
[M+Na]+ 364.151938 191.3
[M-H]- 340.155444 185.6
[M+NH4]+ 359.196543 196.7
[M+K]+ 380.125878 187.8
[M+H-H2O]+ 324.159980 174.4
[M+HCOO]- 386.160921 196.6
[M+CH3COO]- 400.176571 211.1
[M+Na-2H]- 362.137386 189.3
[M]+ 341.16217142 186.8
[M]- 341.16326858 186.8
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

No patent data available for this compound.