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
1
Annotation Hits

8
References

754
Patents

306.0892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.096476 165.7
[M+Na]+ 329.078418 175.8
[M-H]- 305.081924 171.1
[M+NH4]+ 324.123023 183.4
[M+K]+ 345.052358 170.3
[M+H-H2O]+ 289.086460 158.5
[M+HCOO]- 351.087401 181.2
[M+CH3COO]- 365.103051 177.2
[M+Na-2H]- 327.063866 169.9
[M]+ 306.08865142 165.4
[M]- 306.08974858 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

literature stripe

Patent stripe

patents stripe