PubChemLite - Epsilon-rhodomycinone (C22H20O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Epsilon-rhodomycinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe