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]+ 325.107036 171.6
[M+Na]+ 347.088978 181.6
[M-H]- 323.092484 174.6
[M+NH4]+ 342.133583 189.3
[M+K]+ 363.062918 176.1
[M+H-H2O]+ 307.097020 165.1
[M+HCOO]- 369.097961 183.9
[M+CH3COO]- 383.113611 182.0
[M+Na-2H]- 345.074426 176.3
[M]+ 324.09921142 170.5
[M]- 324.10030858 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.