PubChemLite - Ustilaginoidin a(2-) (C28H18O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O

InChI

InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3

InChIKey

JBUCAUPBQQHNRS-UHFFFAOYSA-N

Compound name

4,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one

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]+	515.09728	225.7
[M+Na]+	537.07922	238.9
[M-H]-	513.08272	233.3
[M+NH4]+	532.12382	229.8
[M+K]+	553.05316	238.3
[M+H-H2O]+	497.08726	214.2
[M+HCOO]-	559.08820	235.3
[M+CH3COO]-	573.10385	233.6
[M+Na-2H]-	535.06467	228.8
[M]+	514.08945	235.8
[M]-	514.09055	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.09728

225.7

[M+Na]+

537.07922

238.9

[M-H]-

513.08272

233.3

[M+NH4]+

532.12382

229.8

[M+K]+

553.05316

238.3

[M+H-H2O]+

497.08726

214.2

[M+HCOO]-

559.08820

235.3

[M+CH3COO]-

573.10385

233.6

[M+Na-2H]-

535.06467

228.8

[M]+

514.08945

235.8

[M]-

514.09055

235.8

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

Ustilaginoidin a(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe