CID 182249

Hemigossypolone

Structural Information

Molecular Formula
C15H14O5
SMILES
CC1=CC(=O)C2=C(C(=C(C(=C2C1=O)C(C)C)O)O)C=O
InChI
InChI=1S/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3
InChIKey
CERPPXZGSNEVMI-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-6-methyl-5,8-dioxo-4-propan-2-ylnaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

274.08414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 155.8
[M+Na]+ 297.07336 166.6
[M-H]- 273.07686 159.1
[M+NH4]+ 292.11796 172.9
[M+K]+ 313.04730 163.2
[M+H-H2O]+ 257.08140 150.7
[M+HCOO]- 319.08234 174.1
[M+CH3COO]- 333.09799 200.1
[M+Na-2H]- 295.05881 156.6
[M]+ 274.08359 158.9
[M]- 274.08469 158.9
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