CID 363425

Nsc628336

Structural Information

Molecular Formula
C21H16O7
SMILES
CC(=O)CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC(=O)C)C=O)OC
InChI
InChI=1S/C21H16O7/c1-10(23)8-12-4-6-14-16(20(12)27-3)18(25)15-7-5-13(9-22)21(28-11(2)24)17(15)19(14)26/h4-7,9H,8H2,1-3H3
InChIKey
CRSVJZFTVSRTRS-UHFFFAOYSA-N
Compound name
[2-formyl-5-methoxy-9,10-dioxo-6-(2-oxopropyl)anthracen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0896 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09688 180.8
[M+Na]+ 403.07882 190.5
[M-H]- 379.08232 186.8
[M+NH4]+ 398.12342 194.9
[M+K]+ 419.05276 188.0
[M+H-H2O]+ 363.08686 173.3
[M+HCOO]- 425.08780 199.2
[M+CH3COO]- 439.10345 223.9
[M+Na-2H]- 401.06427 181.8
[M]+ 380.08905 188.9
[M]- 380.09015 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.