CID 135457951

Echinochrome a

Structural Information

Molecular Formula
C12H10O7
SMILES
CCC1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)O)O)O
InChI
InChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3
InChIKey
DNRFNICCPHGYAX-UHFFFAOYSA-N
Compound name
6-ethyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

68
References

66
Patents

266.04266 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04994 154.7
[M+Na]+ 289.03188 166.0
[M+NH4]+ 284.07648 159.2
[M+K]+ 305.00582 163.6
[M-H]- 265.03538 152.8
[M+Na-2H]- 287.01733 155.1
[M]+ 266.04211 155.3
[M]- 266.04321 155.3
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