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]+ 342.17000 180.7
[M+Na]+ 364.15194 194.6
[M+NH4]+ 359.19654 188.8
[M+K]+ 380.12588 186.1
[M-H]- 340.15544 183.1
[M+Na-2H]- 362.13739 185.8
[M]+ 341.16217 183.7
[M]- 341.16327 183.7
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.