PubChemLite - Morpholinyl doxorubicin (C31H35NO12)

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(=O)CO)O)N6CCOCC6)O

InChI

InChI=1S/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/t14-,17-,19-,21-,26+,31-/m0/s1

InChIKey

SXCIMUIAZXOVIR-PUCKCBAPSA-N

Compound name

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-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]+	614.22322	241.2
[M+Na]+	636.20516	249.5
[M+NH4]+	631.24976	243.9
[M+K]+	652.17910	245.9
[M-H]-	612.20866	244.8
[M+Na-2H]-	634.19061	257.0
[M]+	613.21539	243.0
[M]-	613.21649	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.22322

241.2

[M+Na]+

636.20516

249.5

[M+NH4]+

631.24976

243.9

[M+K]+

652.17910

245.9

[M-H]-

612.20866

244.8

[M+Na-2H]-

634.19061

257.0

[M]+

613.21539

243.0

[M]-

613.21649

243.0

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

Morpholinyl doxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe