CID 90478404

Demethoxycurcumin glucuronide

Structural Information

Molecular Formula
C26H26O11
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

514.1475 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15478 215.5
[M+Na]+ 537.13672 217.3
[M-H]- 513.14022 218.6
[M+NH4]+ 532.18132 215.9
[M+K]+ 553.11066 216.2
[M+H-H2O]+ 497.14476 206.0
[M+HCOO]- 559.14570 223.9
[M+CH3COO]- 573.16135 236.9
[M+Na-2H]- 535.12217 209.0
[M]+ 514.14695 216.7
[M]- 514.14805 216.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.