PubChemLite - Melitric acid b (C27H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O/C(=C\C4=CC(=C(C=C4)O)O)/C(=O)O3)O)O

InChI

InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-

InChIKey

QKDZPQYDQYXJCV-YIZZYABDSA-N

Compound name

3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]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]+	521.10788	218.4
[M+Na]+	543.08982	221.8
[M-H]-	519.09332	223.7
[M+NH4]+	538.13442	217.9
[M+K]+	559.06376	221.5
[M+H-H2O]+	503.09786	208.1
[M+HCOO]-	565.09880	226.2
[M+CH3COO]-	579.11445	238.2
[M+Na-2H]-	541.07527	215.6
[M]+	520.10005	220.5
[M]-	520.10115	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10788

218.4

[M+Na]+

543.08982

221.8

[M-H]-

519.09332

223.7

[M+NH4]+

538.13442

217.9

[M+K]+

559.06376

221.5

[M+H-H2O]+

503.09786

208.1

[M+HCOO]-

565.09880

226.2

[M+CH3COO]-

579.11445

238.2

[M+Na-2H]-

541.07527

215.6

[M]+

520.10005

220.5

[M]-

520.10115

220.5

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

Melitric acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe