PubChemLite - Doxorubicinone (C21H18O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(=O)CO)O)C(=C3C2=O)O)O

InChI

InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1

InChIKey

IBZGBXXTIGCACK-CWKPULSASA-N

Compound name

(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

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]+	415.10238	191.1
[M+Na]+	437.08432	201.6
[M+NH4]+	432.12892	196.5
[M+K]+	453.05826	196.8
[M-H]-	413.08782	189.8
[M+Na-2H]-	435.06977	190.8
[M]+	414.09455	191.9
[M]-	414.09565	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.10238

191.1

[M+Na]+

437.08432

201.6

[M+NH4]+

432.12892

196.5

[M+K]+

453.05826

196.8

[M-H]-

413.08782

189.8

[M+Na-2H]-

435.06977

190.8

[M]+

414.09455

191.9

[M]-

414.09565

191.9

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

Doxorubicinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe