PubChemLite - 4-demethyl-6-o-methyldoxorubicin (C27H29NO11)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2C3=C(CCC2(C(=O)CO)O)C(=C4C(=C3OC)C(=O)C5=C(C4=O)C=CC=C5O)O)N)O

InChI

InChI=1S/C27H29NO11/c1-10-21(32)13(28)8-16(38-10)39-26-18-12(6-7-27(26,36)15(31)9-29)23(34)19-20(25(18)37-2)24(35)17-11(22(19)33)4-3-5-14(17)30/h3-5,10,13,16,21,26,29-30,32,34,36H,6-9,28H2,1-2H3

InChIKey

LAJAGOZPADGZRF-UHFFFAOYSA-N

Compound name

10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,6,9-trihydroxy-9-(2-hydroxyacetyl)-11-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]+	544.18138	223.0
[M+Na]+	566.16332	231.0
[M+NH4]+	561.20792	226.3
[M+K]+	582.13726	227.6
[M-H]-	542.16682	224.3
[M+Na-2H]-	564.14877	220.0
[M]+	543.17355	224.0
[M]-	543.17465	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.18138

223.0

[M+Na]+

566.16332

231.0

[M+NH4]+

561.20792

226.3

[M+K]+

582.13726

227.6

[M-H]-

542.16682

224.3

[M+Na-2H]-

564.14877

220.0

[M]+

543.17355

224.0

[M]-

543.17465

224.0

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

4-demethyl-6-o-methyldoxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe