PubChemLite - Curcumin sulfate (C21H20O9S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC)O

InChI

InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

InChIKey

NEJVQQBBTRFOHB-FCXRPNKRSA-N

Compound name

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hydrogen sulfate

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]+	449.09008	200.6
[M+Na]+	471.07202	209.3
[M+NH4]+	466.11662	202.1
[M+K]+	487.04596	204.9
[M-H]-	447.07552	198.6
[M+Na-2H]-	469.05747	202.8
[M]+	448.08225	201.2
[M]-	448.08335	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.09008

200.6

[M+Na]+

471.07202

209.3

[M+NH4]+

466.11662

202.1

[M+K]+

487.04596

204.9

[M-H]-

447.07552

198.6

[M+Na-2H]-

469.05747

202.8

[M]+

448.08225

201.2

[M]-

448.08335

201.2

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

Curcumin sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe