CID 90659255

Demethylpremithracinone

Structural Information

Molecular Formula
C20H16O9
SMILES
CC(=O)C1=C([C@@]2([C@@H](C=C3C=C4C=C(C=C(C4=C(C3=C2O)O)O)O)[C@@H](C1=O)O)O)O
InChI
InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-5,10,15,22-25,27-29H,1H3/t10-,15-,20+/m0/s1
InChIKey
QHSGPJSXFKXRPI-KAFSRPFYSA-N
Compound name
(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

400.07944 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08672 187.0
[M+Na]+ 423.06866 197.3
[M-H]- 399.07216 186.0
[M+NH4]+ 418.11326 198.9
[M+K]+ 439.04260 193.9
[M+H-H2O]+ 383.07670 181.4
[M+HCOO]- 445.07764 194.8
[M+CH3COO]- 459.09329 216.9
[M+Na-2H]- 421.05411 189.5
[M]+ 400.07889 189.1
[M]- 400.07999 189.1
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

No patent data available for this compound.