PubChemLite - Valoneic acid dilactone (C21H10O13)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5=C(C(=C(C=C5C(=O)O)O)O)O

InChI

InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)

InChIKey

BPAOAXAAABIQKR-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoic 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]+	471.01943	203.6
[M+Na]+	493.00137	213.7
[M-H]-	469.00487	207.1
[M+NH4]+	488.04597	207.6
[M+K]+	508.97531	216.4
[M+H-H2O]+	453.00941	193.8
[M+HCOO]-	515.01035	211.9
[M+CH3COO]-	529.02600	234.0
[M+Na-2H]-	490.98682	226.4
[M]+	470.01160	214.7
[M]-	470.01270	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.01943

203.6

[M+Na]+

493.00137

213.7

[M-H]-

469.00487

207.1

[M+NH4]+

488.04597

207.6

[M+K]+

508.97531

216.4

[M+H-H2O]+

453.00941

193.8

[M+HCOO]-

515.01035

211.9

[M+CH3COO]-

529.02600

234.0

[M+Na-2H]-

490.98682

226.4

[M]+

470.01160

214.7

[M]-

470.01270

214.7

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

Valoneic acid dilactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe