PubChemLite - Hydroxyrubromycin (C26H18O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)CC4(O3)CC(C5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O)O

InChI

InChI=1S/C26H18O13/c1-35-13-5-11(27)16-17(19(13)30)21(32)23-10(18(16)29)6-26(39-23)7-12(28)9-3-8-4-14(24(33)36-2)37-25(34)15(8)20(31)22(9)38-26/h3-5,12,28-29,31-32H,6-7H2,1-2H3

InChIKey

VGXVKHPGBHVPMW-UHFFFAOYSA-N

Compound name

methyl 4,4',9',10-tetrahydroxy-7'-methoxy-5',8',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]+	539.08205	215.1
[M+Na]+	561.06399	224.3
[M-H]-	537.06749	222.6
[M+NH4]+	556.10859	221.4
[M+K]+	577.03793	227.3
[M+H-H2O]+	521.07203	207.7
[M+HCOO]-	583.07297	219.9
[M+CH3COO]-	597.08862	249.6
[M+Na-2H]-	559.04944	241.7
[M]+	538.07422	237.7
[M]-	538.07532	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.08205

215.1

[M+Na]+

561.06399

224.3

[M-H]-

537.06749

222.6

[M+NH4]+

556.10859

221.4

[M+K]+

577.03793

227.3

[M+H-H2O]+

521.07203

207.7

[M+HCOO]-

583.07297

219.9

[M+CH3COO]-

597.08862

249.6

[M+Na-2H]-

559.04944

241.7

[M]+

538.07422

237.7

[M]-

538.07532

237.7

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

Hydroxyrubromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe