PubChemLite - Beta-rubromycin (C27H20O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)O[C@]4(C3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O)OC

InChI

InChI=1S/C27H20O12/c1-34-13-8-14(35-2)20(29)18-17(13)19(28)12-9-27(39-24(12)22(18)31)5-4-10-6-11-7-15(25(32)36-3)37-26(33)16(11)21(30)23(10)38-27/h6-8,29-30H,4-5,9H2,1-3H3/t27-/m0/s1

InChIKey

FXCBZGHGMRSWJD-MHZLTWQESA-N

Compound name

methyl (2S)-8',10-dihydroxy-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]+	537.10274	216.1
[M+Na]+	559.08468	225.6
[M-H]-	535.08818	225.7
[M+NH4]+	554.12928	223.7
[M+K]+	575.05862	228.3
[M+H-H2O]+	519.09272	207.9
[M+HCOO]-	581.09366	223.6
[M+CH3COO]-	595.10931	251.0
[M+Na-2H]-	557.07013	218.8
[M]+	536.09491	227.0
[M]-	536.09601	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.10274

216.1

[M+Na]+

559.08468

225.6

[M-H]-

535.08818

225.7

[M+NH4]+

554.12928

223.7

[M+K]+

575.05862

228.3

[M+H-H2O]+

519.09272

207.9

[M+HCOO]-

581.09366

223.6

[M+CH3COO]-

595.10931

251.0

[M+Na-2H]-

557.07013

218.8

[M]+

536.09491

227.0

[M]-

536.09601

227.0

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

Beta-rubromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe