CID 41818

Antibiotic ss-228 y

Structural Information

Molecular Formula
C19H14O6
SMILES
CC1=CC(=O)CC2(C1(C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
InChI
InChI=1S/C19H14O6/c1-9-7-10(20)8-19(25)15-12(5-6-18(9,19)24)16(22)14-11(17(15)23)3-2-4-13(14)21/h2-7,21,24-25H,8H2,1H3
InChIKey
SFKKPGUZOCFOBH-UHFFFAOYSA-N
Compound name
4a,8,12b-trihydroxy-4-methyl-1H-benzo[a]anthracene-2,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

338.07904 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08632 174.4
[M+Na]+ 361.06826 187.8
[M+NH4]+ 356.11286 184.3
[M+K]+ 377.04220 178.1
[M-H]- 337.07176 175.7
[M+Na-2H]- 359.05371 179.2
[M]+ 338.07849 176.9
[M]- 338.07959 176.9
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