PubChemLite - Schembl12782230 (C21H16O10)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C(=O)O)O)O)O

InChI

InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)

InChIKey

SDSXQESYQIRNNR-UHFFFAOYSA-N

Compound name

3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylic acid

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]+	429.08162	195.7
[M+Na]+	451.06356	202.8
[M-H]-	427.06706	199.3
[M+NH4]+	446.10816	201.6
[M+K]+	467.03750	207.9
[M+H-H2O]+	411.07160	190.0
[M+HCOO]-	473.07254	204.6
[M+CH3COO]-	487.08819	220.8
[M+Na-2H]-	449.04901	195.6
[M]+	428.07379	195.3
[M]-	428.07489	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.08162

195.7

[M+Na]+

451.06356

202.8

[M-H]-

427.06706

199.3

[M+NH4]+

446.10816

201.6

[M+K]+

467.03750

207.9

[M+H-H2O]+

411.07160

190.0

[M+HCOO]-

473.07254

204.6

[M+CH3COO]-

487.08819

220.8

[M+Na-2H]-

449.04901

195.6

[M]+

428.07379

195.3

[M]-

428.07489

195.3

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

Schembl12782230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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