Morpholinoanthracycline my5 (C30H35NO9)

Structural Information

Molecular Formula

SMILES

CCC1(CC(C2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O

InChI

InChI=1S/C30H35NO9/c1-3-30(37)13-16-11-18-25(29(36)24-17(27(18)34)5-4-6-20(24)32)28(35)23(16)21(14-30)40-22-12-19(26(33)15(2)39-22)31-7-9-38-10-8-31/h4-6,11,15,19,21-22,26,32-33,35,37H,3,7-10,12-14H2,1-2H3

InChIKey

PZDDFOVYPMXMLL-UHFFFAOYSA-N

Compound name

9-ethyl-4,6,9-trihydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-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]+	554.238476	233.9
[M+Na]+	576.220418	236.9
[M-H]-	552.223924	239.0
[M+NH4]+	571.265023	235.7
[M+K]+	592.194358	235.7
[M+H-H2O]+	536.228460	221.8
[M+HCOO]-	598.229401	231.2
[M+CH3COO]-	612.245051	236.7
[M+Na-2H]-	574.205866	230.4
[M]+	553.23065142	230.2
[M]-	553.23174858	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.238476

233.9

[M+Na]+

576.220418

236.9

[M-H]-

552.223924

239.0

[M+NH4]+

571.265023

235.7

[M+K]+

592.194358

235.7

[M+H-H2O]+

536.228460

221.8

[M+HCOO]-

598.229401

231.2

[M+CH3COO]-

612.245051

236.7

[M+Na-2H]-

574.205866

230.4

[M]+

553.23065142

230.2

[M]-

553.23174858

230.2

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

Morpholinoanthracycline my5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe