PubChemLite - 129749-43-5 (C25H22O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)C(C2=CC(=C(C(=C2)C)O)C(=O)O)C3=CC(=C(C(=C3)C)O)C(=O)O

InChI

InChI=1S/C25H22O9/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34/h4-9,19,26-28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)

InChIKey

PLBNGKSYVOQQDX-UHFFFAOYSA-N

Compound name

5-[bis(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic 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]+	467.13365	204.5
[M+Na]+	489.11559	210.1
[M-H]-	465.11909	207.8
[M+NH4]+	484.16019	208.4
[M+K]+	505.08953	208.0
[M+H-H2O]+	449.12363	196.2
[M+HCOO]-	511.12457	215.0
[M+CH3COO]-	525.14022	232.0
[M+Na-2H]-	487.10104	196.7
[M]+	466.12582	206.0
[M]-	466.12692	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

204.5

[M+Na]+

489.11559

210.1

[M-H]-

465.11909

207.8

[M+NH4]+

484.16019

208.4

[M+K]+

505.08953

208.0

[M+H-H2O]+

449.12363

196.2

[M+HCOO]-

511.12457

215.0

[M+CH3COO]-

525.14022

232.0

[M+Na-2H]-

487.10104

196.7

[M]+

466.12582

206.0

[M]-

466.12692

206.0

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

129749-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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