CID 99207

Epsilon-rhodomycinone

Structural Information

Molecular Formula
C22H20O9
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O
InChI
InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1
InChIKey
PYFOXRACBORDCT-GOSXWKPOSA-N
Compound name
methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

162
Patents

428.11072 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 195.6
[M+Na]+ 451.09994 206.3
[M+NH4]+ 446.14454 200.8
[M+K]+ 467.07388 201.4
[M-H]- 427.10344 194.3
[M+Na-2H]- 449.08539 194.8
[M]+ 428.11017 196.5
[M]- 428.11127 196.5
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

patents stripe