PubChemLite - Medorubicin (C26H27NO10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)N)O

InChI

InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17-,21+,26-/m0/s1

InChIKey

XVXGYZFARCOVHS-BINOZUKVSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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]+	514.17078	216.9
[M+Na]+	536.15272	221.6
[M-H]-	512.15622	219.1
[M+NH4]+	531.19732	222.5
[M+K]+	552.12666	220.8
[M+H-H2O]+	496.16076	208.6
[M+HCOO]-	558.16170	219.2
[M+CH3COO]-	572.17735	246.4
[M+Na-2H]-	534.13817	215.4
[M]+	513.16295	215.2
[M]-	513.16405	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.17078

216.9

[M+Na]+

536.15272

221.6

[M-H]-

512.15622

219.1

[M+NH4]+

531.19732

222.5

[M+K]+

552.12666

220.8

[M+H-H2O]+

496.16076

208.6

[M+HCOO]-

558.16170

219.2

[M+CH3COO]-

572.17735

246.4

[M+Na-2H]-

534.13817

215.4

[M]+

513.16295

215.2

[M]-

513.16405

215.2

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

Medorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe