CID 101036748

Deoxyerythrostominone

Structural Information

Molecular Formula
C17H16O7
SMILES
CC(=O)C[C@H]1CCC2=C(C3=C(C(=C2O1)O)C(=O)C(=CC3=O)OC)O
InChI
InChI=1S/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,20,22H,3-5H2,1-2H3/t8-/m1/s1
InChIKey
GSFZJZIJMJCRDN-MRVPVSSYSA-N
Compound name
(2R)-5,10-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.0896 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09688 169.8
[M+Na]+ 355.07882 178.5
[M-H]- 331.08232 173.7
[M+NH4]+ 350.12342 183.5
[M+K]+ 371.05276 176.9
[M+H-H2O]+ 315.08686 163.4
[M+HCOO]- 377.08780 183.5
[M+CH3COO]- 391.10345 210.1
[M+Na-2H]- 353.06427 172.0
[M]+ 332.08905 173.1
[M]- 332.09015 173.1
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