PubChemLite - 7-(4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione (C28H31NO11)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC

InChI

InChI=1S/C28H31NO11/c1-11-27(38-3)14(29)7-18(39-11)40-16-9-28(36,17(31)10-30)8-13-20(16)26(35)22-21(24(13)33)23(32)12-5-4-6-15(37-2)19(12)25(22)34/h4-6,11,14,16,18,27,30,33,35-36H,7-10,29H2,1-3H3

InChIKey

TUEYGBZZQFXBOS-UHFFFAOYSA-N

Compound name

7-(4-amino-5-methoxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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]+	558.19698	227.1
[M+Na]+	580.17892	231.5
[M-H]-	556.18242	230.4
[M+NH4]+	575.22352	231.6
[M+K]+	596.15286	232.3
[M+H-H2O]+	540.18696	218.1
[M+HCOO]-	602.18790	230.1
[M+CH3COO]-	616.20355	257.6
[M+Na-2H]-	578.16437	224.9
[M]+	557.18915	229.3
[M]-	557.19025	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.19698

227.1

[M+Na]+

580.17892

231.5

[M-H]-

556.18242

230.4

[M+NH4]+

575.22352

231.6

[M+K]+

596.15286

232.3

[M+H-H2O]+

540.18696

218.1

[M+HCOO]-

602.18790

230.1

[M+CH3COO]-

616.20355

257.6

[M+Na-2H]-

578.16437

224.9

[M]+

557.18915

229.3

[M]-

557.19025

229.3

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

7-(4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe