CID 120369

Bisanhydrorutilantinone

Structural Information

Molecular Formula
C22H16O7
SMILES
CCC1=C(C2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C=CC(=C4C3=O)O)O)C(=O)OC
InChI
InChI=1S/C22H16O7/c1-3-9-4-5-10-11(15(9)22(28)29-2)8-12-16(19(10)25)21(27)18-14(24)7-6-13(23)17(18)20(12)26/h4-8,23-25H,3H2,1-2H3
InChIKey
DIAOGWYBBJCPAD-UHFFFAOYSA-N
Compound name
methyl 2-ethyl-5,7,10-trihydroxy-6,11-dioxotetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

392.0896 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09688 187.0
[M+Na]+ 415.07882 197.2
[M-H]- 391.08232 190.5
[M+NH4]+ 410.12342 199.9
[M+K]+ 431.05276 193.1
[M+H-H2O]+ 375.08686 179.7
[M+HCOO]- 437.08780 200.4
[M+CH3COO]- 451.10345 222.2
[M+Na-2H]- 413.06427 188.8
[M]+ 392.08905 191.6
[M]- 392.09015 191.6
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

patents stripe