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	223.5
[M+Na]+	566.16332	228.0
[M-H]-	542.16682	225.7
[M+NH4]+	561.20792	227.9
[M+K]+	582.13726	228.4
[M+H-H2O]+	526.17136	215.0
[M+HCOO]-	588.17230	225.4
[M+CH3COO]-	602.18795	253.4
[M+Na-2H]-	564.14877	247.3
[M]+	543.17355	223.9
[M]-	543.17465	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.18138

223.5

[M+Na]+

566.16332

228.0

[M-H]-

542.16682

225.7

[M+NH4]+

561.20792

227.9

[M+K]+

582.13726

228.4

[M+H-H2O]+

526.17136

215.0

[M+HCOO]-

588.17230

225.4

[M+CH3COO]-

602.18795

253.4

[M+Na-2H]-

564.14877

247.3

[M]+

543.17355

223.9

[M]-

543.17465

223.9

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