CID 130757

Antibiotic sf 2315a

Structural Information

Molecular Formula
C19H16O5
SMILES
CC1=CC(=O)[C@@H]2C3=C(CC[C@@]2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C19H16O5/c1-9-7-13(21)16-15-11(5-6-19(16,24)8-9)17(22)14-10(18(15)23)3-2-4-12(14)20/h2-4,7,16,20,24H,5-6,8H2,1H3/t16-,19+/m1/s1
InChIKey
URTQKYFPDHWPGU-APWZRJJASA-N
Compound name
(4aS,12bR)-4a,8-dihydroxy-3-methyl-4,5,6,12b-tetrahydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

324.09976 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 170.6
[M+Na]+ 347.08898 180.2
[M-H]- 323.09248 174.4
[M+NH4]+ 342.13358 188.7
[M+K]+ 363.06292 174.9
[M+H-H2O]+ 307.09702 163.8
[M+HCOO]- 369.09796 183.1
[M+CH3COO]- 383.11361 181.1
[M+Na-2H]- 345.07443 174.8
[M]+ 324.09921 169.0
[M]- 324.10031 169.0
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