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]+ 297.11214 164.1
[M+Na]+ 319.09408 170.6
[M-H]- 295.09758 166.7
[M+NH4]+ 314.13868 184.2
[M+K]+ 335.06802 169.3
[M+H-H2O]+ 279.10212 155.1
[M+HCOO]- 341.10306 173.7
[M+CH3COO]- 355.11871 174.3
[M+Na-2H]- 317.07953 176.7
[M]+ 296.10431 169.8
[M]- 296.10541 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.