CID 5387808

Nsc627617

Structural Information

Molecular Formula
C21H16O5
SMILES
COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)/C=C/C=C/C(=O)OC
InChI
InChI=1S/C21H16O5/c1-25-17(22)10-6-3-7-13-11-12-16-18(21(13)26-2)20(24)15-9-5-4-8-14(15)19(16)23/h3-12H,1-2H3/b7-3+,10-6+
InChIKey
BFNKTUJGICEPHL-ASVGJQBISA-N
Compound name
methyl (2E,4E)-5-(1-methoxy-9,10-dioxoanthracen-2-yl)penta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.09976 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 177.9
[M+Na]+ 371.08898 186.9
[M-H]- 347.09248 183.3
[M+NH4]+ 366.13358 193.3
[M+K]+ 387.06292 181.9
[M+H-H2O]+ 331.09702 170.1
[M+HCOO]- 393.09796 197.2
[M+CH3COO]- 407.11361 214.4
[M+Na-2H]- 369.07443 180.7
[M]+ 348.09921 182.6
[M]- 348.10031 182.6
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.