CID 122720

Diosquinone

Structural Information

Molecular Formula
C22H14O7
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C5C(C4=O)O5)O
InChI
InChI=1S/C22H14O7/c1-7-3-9-15(12(23)4-7)13(24)6-11(17(9)25)14-8(2)5-10-16(19(14)27)20(28)22-21(29-22)18(10)26/h3-6,21-23,27H,1-2H3
InChIKey
AVBFKEHAFCGOKT-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

390.07394 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08122 187.6
[M+Na]+ 413.06316 201.3
[M-H]- 389.06666 196.8
[M+NH4]+ 408.10776 195.6
[M+K]+ 429.03710 196.1
[M+H-H2O]+ 373.07120 180.2
[M+HCOO]- 435.07214 200.7
[M+CH3COO]- 449.08779 227.1
[M+Na-2H]- 411.04861 189.2
[M]+ 390.07339 195.1
[M]- 390.07449 195.1
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