PubChemLite - Doxorubicinol (C27H31NO11)

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=C(C4=O)C(=CC=C5)OC)O)([C@H](CO)O)O)N)O

InChI

InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16-,17-,22+,27-/m0/s1

InChIKey

NKZRZOVSJNSBFR-FEMMEMONSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-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]+	546.19698	224.1
[M+Na]+	568.17892	231.6
[M+NH4]+	563.22352	227.4
[M+K]+	584.15286	228.6
[M-H]-	544.18242	225.3
[M+Na-2H]-	566.16437	240.7
[M]+	545.18915	225.0
[M]-	545.19025	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19698

224.1

[M+Na]+

568.17892

231.6

[M+NH4]+

563.22352

227.4

[M+K]+

584.15286

228.6

[M-H]-

544.18242

225.3

[M+Na-2H]-

566.16437

240.7

[M]+

545.18915

225.0

[M]-

545.19025

225.0

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

Doxorubicinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe