PubChemLite - Schembl29670333 (C26H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2=CC(=C3C=C(C(=CC3=C2)O)O)C4=CC(=C(C=C4)O)O)O)O

InChI

InChI=1S/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)

InChIKey

DHZIDIIBBCIIEG-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyl]oxypropanoic 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]+	493.11293	210.0
[M+Na]+	515.09487	214.3
[M-H]-	491.09837	212.4
[M+NH4]+	510.13947	212.4
[M+K]+	531.06881	212.3
[M+H-H2O]+	475.10291	200.7
[M+HCOO]-	537.10385	218.9
[M+CH3COO]-	551.11950	231.5
[M+Na-2H]-	513.08032	206.7
[M]+	492.10510	210.9
[M]-	492.10620	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.11293

210.0

[M+Na]+

515.09487

214.3

[M-H]-

491.09837

212.4

[M+NH4]+

510.13947

212.4

[M+K]+

531.06881

212.3

[M+H-H2O]+

475.10291

200.7

[M+HCOO]-

537.10385

218.9

[M+CH3COO]-

551.11950

231.5

[M+Na-2H]-

513.08032

206.7

[M]+

492.10510

210.9

[M]-

492.10620

210.9

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

Schembl29670333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe