PubChemLite - 13-deoxydoxorubicin (C27H31NO10)

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)(CCO)O)N)O

InChI

InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1

InChIKey

RGVRUQHYQSORBY-JIGXQNLBSA-N

Compound name

(7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-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]+	530.20208	223.6
[M+Na]+	552.18402	228.7
[M-H]-	528.18752	226.0
[M+NH4]+	547.22862	229.0
[M+K]+	568.15796	227.7
[M+H-H2O]+	512.19206	214.8
[M+HCOO]-	574.19300	226.2
[M+CH3COO]-	588.20865	250.0
[M+Na-2H]-	550.16947	221.9
[M]+	529.19425	223.8
[M]-	529.19535	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.20208

223.6

[M+Na]+

552.18402

228.7

[M-H]-

528.18752

226.0

[M+NH4]+

547.22862

229.0

[M+K]+

568.15796

227.7

[M+H-H2O]+

512.19206

214.8

[M+HCOO]-

574.19300

226.2

[M+CH3COO]-

588.20865

250.0

[M+Na-2H]-

550.16947

221.9

[M]+

529.19425

223.8

[M]-

529.19535

223.8

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

13-deoxydoxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe