PubChemLite - 3'-hydroxy-beta-rubromycin (C27H20O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)OC4(C3O)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O)OC

InChI

InChI=1S/C27H20O13/c1-35-11-8-12(36-2)18(28)16-15(11)19(29)17-23(21(16)31)40-27(24(17)32)5-4-9-6-10-7-13(25(33)37-3)38-26(34)14(10)20(30)22(9)39-27/h6-8,24,28,30,32H,4-5H2,1-3H3

InChIKey

ALEFWKBEHYAYBG-UHFFFAOYSA-N

Compound name

methyl 3',8',10-trihydroxy-5',7'-dimethoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

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]+	553.09768	218.8
[M+Na]+	575.07962	228.0
[M-H]-	551.08312	227.4
[M+NH4]+	570.12422	225.2
[M+K]+	591.05356	231.4
[M+H-H2O]+	535.08766	211.0
[M+HCOO]-	597.08860	224.8
[M+CH3COO]-	611.10425	253.7
[M+Na-2H]-	573.06507	245.3
[M]+	552.08985	230.0
[M]-	552.09095	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.09768

218.8

[M+Na]+

575.07962

228.0

[M-H]-

551.08312

227.4

[M+NH4]+

570.12422

225.2

[M+K]+

591.05356

231.4

[M+H-H2O]+

535.08766

211.0

[M+HCOO]-

597.08860

224.8

[M+CH3COO]-

611.10425

253.7

[M+Na-2H]-

573.06507

245.3

[M]+

552.08985

230.0

[M]-

552.09095

230.0

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

3'-hydroxy-beta-rubromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe