PubChemLite - A-15 (C30H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC2=CC(=C(C3=CC(=C(C=C3)O)C(=O)O)C4=CC(=C(C=C4)O)C(=O)O)C=C(C2=O)C(=O)O)C(=O)O)O

InChI

InChI=1S/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,31-33H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

YORHASVCIQJYLD-UHFFFAOYSA-N

Compound name

3-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-5-[(3-carboxy-4-hydroxyphenyl)methyl]-6-oxocyclohexa-1,4-diene-1-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]+	573.10274	223.5
[M+Na]+	595.08468	225.2
[M-H]-	571.08818	227.6
[M+NH4]+	590.12928	220.5
[M+K]+	611.05862	224.8
[M+H-H2O]+	555.09272	213.2
[M+HCOO]-	617.09366	230.2
[M+CH3COO]-	631.10931	248.7
[M+Na-2H]-	593.07013	214.8
[M]+	572.09491	222.3
[M]-	572.09601	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.10274

223.5

[M+Na]+

595.08468

225.2

[M-H]-

571.08818

227.6

[M+NH4]+

590.12928

220.5

[M+K]+

611.05862

224.8

[M+H-H2O]+

555.09272

213.2

[M+HCOO]-

617.09366

230.2

[M+CH3COO]-

631.10931

248.7

[M+Na-2H]-

593.07013

214.8

[M]+

572.09491

222.3

[M]-

572.09601

222.3

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

A-15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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