CID 11808929

Ochromycinone

Structural Information

Molecular Formula
C19H14O4
SMILES
C[C@H]1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
InChIKey
ZAWXOCUFQSQDJS-VIFPVBQESA-N
Compound name
(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

781
Patents

306.0892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09648 165.7
[M+Na]+ 329.07842 175.8
[M-H]- 305.08192 171.1
[M+NH4]+ 324.12302 183.4
[M+K]+ 345.05236 170.3
[M+H-H2O]+ 289.08646 158.5
[M+HCOO]- 351.08740 181.2
[M+CH3COO]- 365.10305 177.2
[M+Na-2H]- 327.06387 169.9
[M]+ 306.08865 165.4
[M]- 306.08975 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.