CID 446966

[2'-carboxylethyl]-10-methyl-anthracene endoperoxide

Structural Information

Molecular Formula
C18H16O4
SMILES
CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O
InChI
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)
InChIKey
IOWYALZFEJOVHO-UHFFFAOYSA-N
Compound name
3-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.112136 164.1
[M+Na]+ 319.094078 170.6
[M-H]- 295.097584 166.7
[M+NH4]+ 314.138683 184.2
[M+K]+ 335.068018 169.3
[M+H-H2O]+ 279.102120 155.1
[M+HCOO]- 341.103061 173.7
[M+CH3COO]- 355.118711 174.3
[M+Na-2H]- 317.079526 176.7
[M]+ 296.10431142 169.8
[M]- 296.10540858 169.8
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.