CID 50986198

Prejadomycin

Structural Information

Molecular Formula
C19H16O5
SMILES
CC1=CC(=O)[C@@H]2C3=C(C(=O)C[C@@]2(C1)O)C(=C4C(=C3)C=CC=C4O)O
InChI
InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17-,19+/m0/s1
InChIKey
DAZPSZLIQWNPOM-PKOBYXMFSA-N
Compound name
(4aR,12bR)-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

324.09976 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 171.6
[M+Na]+ 347.08898 181.6
[M-H]- 323.09248 174.6
[M+NH4]+ 342.13358 189.3
[M+K]+ 363.06292 176.1
[M+H-H2O]+ 307.09702 165.1
[M+HCOO]- 369.09796 183.9
[M+CH3COO]- 383.11361 182.0
[M+Na-2H]- 345.07443 176.3
[M]+ 324.09921 170.5
[M]- 324.10031 170.5
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.