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 182.0
[M+Na]+ 364.15194 191.3
[M-H]- 340.15544 185.6
[M+NH4]+ 359.19654 196.7
[M+K]+ 380.12588 187.8
[M+H-H2O]+ 324.15998 174.4
[M+HCOO]- 386.16092 196.6
[M+CH3COO]- 400.17657 211.1
[M+Na-2H]- 362.13739 189.3
[M]+ 341.16217 186.8
[M]- 341.16327 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.