PubChemLite - Salazinic acid (C18H12O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O

InChI

InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3

InChIKey

QQTKVXCQLZIJPP-UHFFFAOYSA-N

Compound name

5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

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]+	389.05034	182.8
[M+Na]+	411.03228	192.7
[M-H]-	387.03578	189.5
[M+NH4]+	406.07688	192.8
[M+K]+	427.00622	197.4
[M+H-H2O]+	371.04032	179.5
[M+HCOO]-	433.04126	194.1
[M+CH3COO]-	447.05691	218.4
[M+Na-2H]-	409.01773	185.4
[M]+	388.04251	188.1
[M]-	388.04361	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.05034

182.8

[M+Na]+

411.03228

192.7

[M-H]-

387.03578

189.5

[M+NH4]+

406.07688

192.8

[M+K]+

427.00622

197.4

[M+H-H2O]+

371.04032

179.5

[M+HCOO]-

433.04126

194.1

[M+CH3COO]-

447.05691

218.4

[M+Na-2H]-

409.01773

185.4

[M]+

388.04251

188.1

[M]-

388.04361

188.1

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

Salazinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe