PubChemLite - 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoic acid (C21H10O13)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)OC2=C(C(=C3C4=C2C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)C(=O)O

InChI

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

InChIKey

DBLLWHYTKRSJEV-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-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	202.3
[M+Na]+	493.00137	216.9
[M+NH4]+	488.04597	204.4
[M+K]+	508.97531	215.8
[M-H]-	469.00487	204.0
[M+Na-2H]-	490.98682	200.9
[M]+	470.01160	204.7
[M]-	470.01270	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.01943

202.3

[M+Na]+

493.00137

216.9

[M+NH4]+

488.04597

204.4

[M+K]+

508.97531

215.8

[M-H]-

469.00487

204.0

[M+Na-2H]-

490.98682

200.9

[M]+

470.01160

204.7

[M]-

470.01270

204.7

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

3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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