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

218
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 193.9
[M+Na]+ 451.09994 202.5
[M-H]- 427.10344 194.2
[M+NH4]+ 446.14454 205.8
[M+K]+ 467.07388 199.6
[M+H-H2O]+ 411.10798 187.8
[M+HCOO]- 473.10892 201.3
[M+CH3COO]- 487.12457 225.5
[M+Na-2H]- 449.08539 194.7
[M]+ 428.11017 196.3
[M]- 428.11127 196.3
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

No patent data available for this compound.