Morpholinoanthracycline mx (C30H35NO10)

Structural Information

Molecular Formula

SMILES

CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O

InChI

InChI=1S/C30H35NO10/c1-3-30(38)12-16-22(19(13-30)41-20-11-17(25(33)14(2)40-20)31-7-9-39-10-8-31)29(37)24-23(27(16)35)26(34)15-5-4-6-18(32)21(15)28(24)36/h4-6,14,17,19-20,25,32-33,35,37-38H,3,7-13H2,1-2H3

InChIKey

OOJMDEXIJQBVTR-UHFFFAOYSA-N

Compound name

9-ethyl-4,6,9,11-tetrahydroxy-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]+	570.233376	237.0
[M+Na]+	592.215318	240.1
[M-H]-	568.218824	241.2
[M+NH4]+	587.259923	237.7
[M+K]+	608.189258	239.6
[M+H-H2O]+	552.223360	225.4
[M+HCOO]-	614.224301	232.9
[M+CH3COO]-	628.239951	239.3
[M+Na-2H]-	590.200766	233.2
[M]+	569.22555142	233.9
[M]-	569.22664858	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.233376

237.0

[M+Na]+

592.215318

240.1

[M-H]-

568.218824

241.2

[M+NH4]+

587.259923

237.7

[M+K]+

608.189258

239.6

[M+H-H2O]+

552.223360

225.4

[M+HCOO]-

614.224301

232.9

[M+CH3COO]-

628.239951

239.3

[M+Na-2H]-

590.200766

233.2

[M]+

569.22555142

233.9

[M]-

569.22664858

233.9

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

Morpholinoanthracycline mx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe