PubChemLite - Idarubicin (C26H27NO9)

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)C)O)N)O

InChI

InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

InChIKey

XDXDZDZNSLXDNA-TZNDIEGXSA-N

Compound name

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-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]+	498.17586	214.9
[M+Na]+	520.15780	220.5
[M-H]-	496.16130	218.6
[M+NH4]+	515.20240	222.1
[M+K]+	536.13174	219.1
[M+H-H2O]+	480.16584	206.5
[M+HCOO]-	542.16678	218.6
[M+CH3COO]-	556.18243	245.3
[M+Na-2H]-	518.14325	213.2
[M]+	497.16803	213.3
[M]-	497.16913	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17586

214.9

[M+Na]+

520.15780

220.5

[M-H]-

496.16130

218.6

[M+NH4]+

515.20240

222.1

[M+K]+

536.13174

219.1

[M+H-H2O]+

480.16584

206.5

[M+HCOO]-

542.16678

218.6

[M+CH3COO]-

556.18243

245.3

[M+Na-2H]-

518.14325

213.2

[M]+

497.16803

213.3

[M]-

497.16913

213.3

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

Idarubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe