PubChemLite - (5e)-4-oxo-3-[(3,4,5-trihydroxyphenyl)methyl]-5-[(3,4,5-trihydroxyphenyl)methylene]cyclohexanecarboxylic acid (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1C(C/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)C1CC3=CC(=C(C(=C3)O)O)O)C(=O)O

InChI

InChI=1S/C21H20O9/c22-14-3-9(4-15(23)19(14)27)1-11-7-13(21(29)30)8-12(18(11)26)2-10-5-16(24)20(28)17(25)6-10/h1,3-6,12-13,22-25,27-28H,2,7-8H2,(H,29,30)/b11-1+

InChIKey

XJVUASPGLJTKFS-QQDOKKFESA-N

Compound name

(5E)-4-oxo-3-[(3,4,5-trihydroxyphenyl)methyl]-5-[(3,4,5-trihydroxyphenyl)methylidene]cyclohexane-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]+	417.11800	193.4
[M+Na]+	439.09994	198.7
[M-H]-	415.10344	194.6
[M+NH4]+	434.14454	198.8
[M+K]+	455.07388	194.4
[M+H-H2O]+	399.10798	185.7
[M+HCOO]-	461.10892	202.4
[M+CH3COO]-	475.12457	216.2
[M+Na-2H]-	437.08539	187.7
[M]+	416.11017	189.4
[M]-	416.11127	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

193.4

[M+Na]+

439.09994

198.7

[M-H]-

415.10344

194.6

[M+NH4]+

434.14454

198.8

[M+K]+

455.07388

194.4

[M+H-H2O]+

399.10798

185.7

[M+HCOO]-

461.10892

202.4

[M+CH3COO]-

475.12457

216.2

[M+Na-2H]-

437.08539

187.7

[M]+

416.11017

189.4

[M]-

416.11127

189.4

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

(5e)-4-oxo-3-[(3,4,5-trihydroxyphenyl)methyl]-5-[(3,4,5-trihydroxyphenyl)methylene]cyclohexanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe