PubChemLite - Curcumin glucuronide (C27H28O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1

InChIKey

BNSAVBGHRVFVNN-XSCLDSQRSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-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]+	545.16538	223.2
[M+Na]+	567.14732	230.1
[M+NH4]+	562.19192	221.9
[M+K]+	583.12126	230.0
[M-H]-	543.15082	222.5
[M+Na-2H]-	565.13277	221.3
[M]+	544.15755	223.1
[M]-	544.15865	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16538

223.2

[M+Na]+

567.14732

230.1

[M+NH4]+

562.19192

221.9

[M+K]+

583.12126

230.0

[M-H]-

543.15082

222.5

[M+Na-2H]-

565.13277

221.3

[M]+

544.15755

223.1

[M]-

544.15865

223.1

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

Curcumin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe