PubChemLite - Demethoxycurcumin glucuronide (C26H26O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C26H26O11/c1-35-20-12-15(5-10-18(29)13-17(28)9-4-14-2-7-16(27)8-3-14)6-11-19(20)36-26-23(32)21(30)22(31)24(37-26)25(33)34/h2-12,21-24,26-27,30-32H,13H2,1H3,(H,33,34)/b9-4+,10-5+/t21-,22-,23+,24-,26+/m0/s1

InChIKey

YWKJMTRJZNWNFX-RMUOXEHGSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]oxane-2-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]+	515.15478	217.0
[M+Na]+	537.13672	224.3
[M+NH4]+	532.18132	216.5
[M+K]+	553.11066	223.7
[M-H]-	513.14022	216.8
[M+Na-2H]-	535.12217	216.0
[M]+	514.14695	217.1
[M]-	514.14805	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.15478

217.0

[M+Na]+

537.13672

224.3

[M+NH4]+

532.18132

216.5

[M+K]+

553.11066

223.7

[M-H]-

513.14022

216.8

[M+Na-2H]-

535.12217

216.0

[M]+

514.14695

217.1

[M]-

514.14805

217.1

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

Demethoxycurcumin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe