PubChemLite - Schembl27198450 (C30H18O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O

InChI

InChI=1S/C30H18O11/c31-13-3-1-12(2-4-13)22-10-21(38)27-18(35)9-19(36)28(30(27)41-22)25-15(5-6-16(33)29(25)39)23-11-20(37)26-17(34)7-14(32)8-24(26)40-23/h1-11,31-36,39H

InChIKey

XFNIFHNYZIVMSE-UHFFFAOYSA-N

Compound name

8-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-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]+	555.09218	233.6
[M+Na]+	577.07412	243.6
[M-H]-	553.07762	243.6
[M+NH4]+	572.11872	232.4
[M+K]+	593.04806	243.4
[M+H-H2O]+	537.08216	220.6
[M+HCOO]-	599.08310	243.3
[M+CH3COO]-	613.09875	239.9
[M+Na-2H]-	575.05957	234.2
[M]+	554.08435	239.7
[M]-	554.08545	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.09218

233.6

[M+Na]+

577.07412

243.6

[M-H]-

553.07762

243.6

[M+NH4]+

572.11872

232.4

[M+K]+

593.04806

243.4

[M+H-H2O]+

537.08216

220.6

[M+HCOO]-

599.08310

243.3

[M+CH3COO]-

613.09875

239.9

[M+Na-2H]-

575.05957

234.2

[M]+

554.08435

239.7

[M]-

554.08545

239.7

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

Schembl27198450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe