PubChemLite - Daunorubicin oxime hydrochloride (C27H30N2O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/O)/C)O)N)O

InChI

InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/b29-11+

InChIKey

HUDHPOXZMUHYAB-VPUKRXIYSA-N

Compound name

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-[(E)-N-hydroxy-C-methylcarbonimidoyl]-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]+	543.19734	224.4
[M+Na]+	565.17928	229.0
[M-H]-	541.18278	227.9
[M+NH4]+	560.22388	229.5
[M+K]+	581.15322	229.3
[M+H-H2O]+	525.18732	215.7
[M+HCOO]-	587.18826	228.7
[M+CH3COO]-	601.20391	257.6
[M+Na-2H]-	563.16473	250.9
[M]+	542.18951	224.4
[M]-	542.19061	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19734

224.4

[M+Na]+

565.17928

229.0

[M-H]-

541.18278

227.9

[M+NH4]+

560.22388

229.5

[M+K]+

581.15322

229.3

[M+H-H2O]+

525.18732

215.7

[M+HCOO]-

587.18826

228.7

[M+CH3COO]-

601.20391

257.6

[M+Na-2H]-

563.16473

250.9

[M]+

542.18951

224.4

[M]-

542.19061

224.4

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

Daunorubicin oxime hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe