CID 23815264

Elmycin a

Structural Information

Molecular Formula
C19H20O6
SMILES
C[C@H]1CC2=C(C3C(=O)C4=C([C@@H]([C@]3([C@@H](C2)O)O)O)C(=CC=C4)O)C(=O)C1
InChI
InChI=1S/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3/t8-,13+,16?,18-,19+/m0/s1
InChIKey
PKPHZFVECLENRP-QDWLCUAPSA-N
Compound name
(3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.12598 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 177.3
[M+Na]+ 367.11520 188.5
[M+NH4]+ 362.15980 185.5
[M+K]+ 383.08914 181.5
[M-H]- 343.11870 177.9
[M+Na-2H]- 365.10065 178.1
[M]+ 344.12543 178.9
[M]- 344.12653 178.9
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

patents stripe